IARC Group 2B — Possibly carcinogenic to humans
CAS: 67-66-3 | IARC source
Safety data sheet documentation for chloroform (CAS 67-66-3), compiled to REACH Annex II with classification read against the harmonised entry in CLP Annex VI (H351, H361d, H331, H302). Two options: a working draft sent by e-mail immediately, or a signed card issued within 72 hours of complete input. The item supplied is a document — MolGod.org does not sell, supply or ship chemical substances.
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Section 9 — physicochemical properties: 10 of 22 established.
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3D model Chloroform, CAS 67-66-3, molecular formula CHCl3, molar mass 119.37 g/mol
Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.
📊 Physicochemical data — CAS 67-66-3
📊Physicochemical properties
Quick Reference
Formula:CHCl3
MW:119.37 g/mol
CAS:67-66-3
Appearance:Highly refractive, nonflammable, heavy, very volatile liquid
Odour:Pleasant, etheric, nonirritating
Detailed Properties
Supplements the “Physical & Chemical Properties (DB)” table below — values already shown there are not repeated.
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
applies to: Melting point · Boiling point
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
applies to: Melting point · Boiling point · Density (ρ) · Refractive index (n_D)
Physicochemical values are derived from the independent, peer-reviewed sources listed above.
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
applies to: Molecular formula · Molecular weight · Melting point · Boiling point · Density · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
applies to: Melting point · Boiling point
et al.. (2026). "Unveiling the anti-inflammatory activity of chloroform fraction of curcuma wallichii and its phytoconstituents by in vivo and in silico studies.". https://doi.org/10.1038/s41598-025-2
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-02
et al.. (2026). "Computational and Experimental Analysis of Sophora alopecuroides L. Chloroform Fraction: Active Components and Anti-Breast Cancer Resistance Mechanisms.". https://doi.org/10.3390/mole
et al.. (2025). "Towards sustainable lipidomics: computational screening and experimental validation of chloroform-free alternatives for lipid extraction.". https://doi.org/10.1007/s00216-025-06136-z
db:Europe PMC
et al.. (2026). "Safety Assessment of Pseudomonas fluorescens DS17R Chloroform Extract: Low Acute But Dose-Dependent Subacute Oral Toxicity in Rats.". https://doi.org/10.1155/jt/8893441 →
db:Europe PMC
et al.. (2026). "Unveiling the anti-inflammatory activity of chloroform fraction of curcuma wallichii and its phytoconstituents by in vivo and in silico studies.". https://doi.org/10.1038/s41598-025-28248-3 →
db:Europe PMC
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 →
db:Europe PMC
et al.. (2026). "Computational and Experimental Analysis of Sophora alopecuroides L. Chloroform Fraction: Active Components and Anti-Breast Cancer Resistance Mechanisms.". https://doi.org/10.3390/molecules31040660 →
db:Europe PMC
(2026). "Chloroform Toxicity".
db:arxiv
Anirban Polley. (2026). "Concentration-Dependent Membrane Destabilization in DPPC Bilayers: Distinct Insertion Mechanisms and Stress Redistribution by Chloroform and Alkanols". arXiv (2605.08780v1).
db:Europe PMC
(2025). "Chloroform: MAK Value Documentation, addendum - Translation of the German version from 2022.". https://doi.org/10.34865/mb6766e10_1ad →
db:Europe PMC
et al.. (2025). "Towards sustainable lipidomics: computational screening and experimental validation of chloroform-free alternatives for lipid extraction.". https://doi.org/10.1007/s00216-025-06136-z →
db:Europe PMC
(2025). "Conformational Evolution of Bicalutamide in Chloroform: A Comprehensive NMR Study.". https://doi.org/10.3390/molecules30224479 →
db:Europe PMC
(2025). "Modeling reveals a metabolic basis of competition among Dehalobacter strains during tandem chloroform and dichloromethane metabolism.". https://doi.org/10.1128/msystems.00847-25 →
db:Europe PMC
et al.. (2025). "Chloroform exposure and risk of leukemia: systematic review and meta-analysis.". https://doi.org/10.3389/fpubh.2025.1491075 →
db:arxiv
R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al.. (2025). "In Vitro Antibacterial activity of hexane, Chloroform and methanolic extracts of different parts of Acronychia pedunculata grown in Sri Lanka". arXiv (2506.13121v1). https://doi.org/10.21474/ijar01/1364 →
db:openalex
Clara Torrentó, Jordi Palau, Diana Rodríguez-Fernández et al.. (2017). "Carbon and Chlorine Isotope Fractionation Patterns Associated with Different Engineered Chloroform Transformation Reactions". Environmental Science & Technology. https://doi.org/10.1021/acs.est.7b00679 →
db:openalex
Joel Åkesson, Oskar Sundborg, Olof Wahlström et al.. (2012). "A van der Waals density functional study of chloroform and other trihalomethanes on graphene". The Journal of Chemical Physics. https://doi.org/10.1063/1.4764356 →
db:openalex
Michael A. Lyons, Raymond S. H. Yang, Arthur N. Mayeno et al.. (2008). "Computational Toxicology of Chloroform: Reverse Dosimetry Using Bayesian Inference, Markov Chain Monte Carlo Simulation, and Human Biomonitoring Data". Environmental Health Perspectives. https://doi.org/10.1289/ehp.11079 →
db:openalex
M.D. Reuber. (1979). "Carcinogenicity of chloroform.". Environmental Health Perspectives. https://doi.org/10.1289/ehp.7931171 →
db:openalex
(1976). "Report on the Carcinogenesis Bioassay of Chloroform (CAS No. 67-66-3).". PubMed.
db:openalex
John A. Secrist, Marshall W. Logue. (1972). "Amine hydrochlorides by reduction in the presence of chloroform". The Journal of Organic Chemistry. https://doi.org/10.1021/jo00967a042 →
Regulatory status of the substance
This substance is subject to regulatory requirements: hazardous waste management (BDO — national rule, Poland); transport of dangerous goods (ADR/RID/IMDG). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.
🧮 Stoichiometry Calculator
🧪 Chemical Data
CAS Number
67-66-3
Molecular formula
CHCl3
Molar mass
119.37 g/mol
IUPAC name (EN)
chloroform
SMILES
C(Cl)(Cl)Cl
InChIKey
HEDRZPFGACZZDS-UHFFFAOYSA-N
📚 Related literature (20 articles)
Matched automatically from public bibliographic databases by text similarity. Not curated for this substance, and not part of the safety data sheet.
Earlier NMR results on this page remain available: Live Spectra (NMRShiftDB card) and NMR Predictor (literature table).
Structure identity: HEDRZPFGACZZDS-UHFFFAOYSA-N
For each record: MolGod’s status line, then the source record (as retrieved by MolGod), then MolGod’s own checks.
Experimental NMR
¹H NMR
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:10025387
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
7.27
H1
not reported by the source
exact
Values taken by the source from a reference book (secondary source).
Source
nmrshiftdb2
Spectrum ID
10025387
Solvent
Chloroform-D1 (CDCl3)
Temperature (K)
318
Frequency (MHz)
60
Publication
Milwaukee, Wisconsin Aldrich Chemical Company C.J. Pouchert; J.R. Campbell The Aldrich Library of NMR Spectra 1974
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197072
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
7.26
H1
not reported by the source
exact
Source
nmrshiftdb2
Spectrum ID
20197072
Solvent
Chloroform-D1 (CDCl3)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
Journal of Organic Chemistry 62 7512-7515 H.E. Gottlieb; V. Kotlyar; A. Nudelman NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities 1997
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197074
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
8.02
H1
not reported by the source
exact
Source
nmrshiftdb2
Spectrum ID
20197074
Solvent
Acetone-D6 ((CD3)2CO)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197072
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197075
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
8.32
H1
not reported by the source
exact
Source
nmrshiftdb2
Spectrum ID
20197075
Solvent
(CD3)2SO
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197072
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197076
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
6.15
H1
not reported by the source
exact
Source
nmrshiftdb2
Spectrum ID
20197076
Solvent
Benzene-D6 (C6D6)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197072
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197077
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
7.58
H1
not reported by the source
exact
Source
nmrshiftdb2
Spectrum ID
20197077
Solvent
Acetonitrile-D3 (CD3CN)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197072
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
¹H NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197078
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
7.9
H1
not reported by the source
exact
Source
nmrshiftdb2
Spectrum ID
20197078
Solvent
Methanol-D4 (CD3OD)
Temperature (K)
297
Frequency (MHz)
300.1
Publication
as in record 20197072
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
¹³C NMR
¹³C NMR — Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency — nmrshiftdb2:spectrum:20197071
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
77.36
C1
D
exact
Source
nmrshiftdb2
Spectrum ID
20197071
Solvent
Chloroform-D1 (CDCl3)
Temperature (K)
297
Frequency (MHz)
75.5
Publication
as in record 20197072
Method
Source measurement type: not declared
Retrieved
2026-09-30T01:44:09Z
MolGod verification
experimental candidate by rule NMR-MEASCALC-1
Assignments
exact 1
Calculated / predicted NMR — not experimental measurements
Values below are calculated, not measured.
¹³C NMR
¹³C NMR — Predicted by ACD/Labs C+H NMR Predictors and DB, 2020.1.0 (calculated, not measured) — nmrshiftdb2:spectrum:60023935
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
78.33
C1
D
exact
Source
nmrshiftdb2
Spectrum ID
60023935
Solvent
not reported by the source
Temperature (K)
not reported by the source
Frequency (MHz)
not reported by the source
Publication
not reported by the source
Method
Source method: ACD/Labs C+H NMR Predictors and DB, 2020.1.0 (calculated)
Retrieved
2026-09-30T01:44:09Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
exact 1
¹³C NMR — Predicted by HOSE code using nmrshiftdb2 data (calculated, not measured) — nmrshiftdb2:spectrum:70148620
δ (ppm)
Assignment (atoms)
Multiplicity
Assignment quality
77.36
C1
D
exact
Source
nmrshiftdb2
Spectrum ID
70148620
Solvent
not reported by the source
Temperature (K)
not reported by the source
Frequency (MHz)
not reported by the source
Publication
not reported by the source
Method
Source method: HOSE code using nmrshiftdb2 data (calculated)
Retrieved
2026-09-30T01:44:09Z
MolGod verification
calculated (prediction) by rule NMR-MEASCALC-1
Assignments
exact 1
Symmetry-equivalent atom groups (MolGod, from the three-dimensional structure)
National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
Spectra are fetched on demand from 9 sources. Each spectrum is stored in our database — the next time it is opened there are zero requests to the external API. Download JCAMP-DX / CSV / PNG for every spectrum without searching.
Type of data: Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency Basis: these values match NMRShiftDB record nmrshiftdb2:10025387; type as classified by MolGod from that record.
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🔗 Source
About the downloads (Type of data: Experimental (measured); conditions reported by the source: solvent, temperature, spectrometer frequency) JCAMP: the NMRShiftDB file as received (JCAMP-DX 5.01 text). It is a peak list: chemical shift in ppm. MolGod adds header lines stating the type of data; the values are unchanged. CSV: the same peak list in two columns. The second column repeats the shift value; it is not a signal intensity. Lines starting with # state the type of data. PNG: a picture of the plot above, with the type of data written on it. Use: where signals are expected or were reported (chemical shift positions). Not included or guaranteed: intensities, multiplicities, coupling constants, line shapes, and solvent or temperature unless stated. A predicted list is not a measurement and cannot serve as a reference spectrum for identity or purity testing. Downloads become active after Show.
Data is fetched once (JCAMP-DX parser) and stored in the plugin's local database. No duplicate downloads, no NIST queries on subsequent openings. Licences respected (only a deep link plus our own visualisation is published).
Data retrieved live from multiple sources (priority chain). JCAMP-DX / CSV / PNG available for download under each spectrum.
IR — Fourier-transform infrared
Loading IR — Fourier-transform infrared…
MS — Mass spectrometry (EI 70eV)
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NMR — literature reference values (tabulated)
Tabulated reference values (1H and 13C) for CAS 67-66-3. Literature sources: Gottlieb 1997, Pretsch 2009, Silverstein 2014.
Reference data from the literature. Verify against a reference spectrum before analytical use.
1H NMR (CDCl3)
δ (ppm)
Multiplicity
Integration
J (Hz)
Assignment
7.26
s
1
—
CHCl3 (residual)
Data source: Gottlieb 1997; Pretsch 2009
Type of data: values cited from Gottlieb 1997; Pretsch 2009; the record does not state whether each value was measured or calculated (may be measured or calculated).
13C NMR (CDCl3)
δ (ppm)
Multiplicity
Integration
J (Hz)
Assignment
77.00
t
—
32.0
CDCl3 (13C triplet)
Data source: Gottlieb 1997; Pretsch 2009
Type of data: values cited from Gottlieb 1997; Pretsch 2009; the record does not state whether each value was measured or calculated (may be measured or calculated).
Bibliography (Chicago author-date)
Aue, W. P., E. Bartholdi, and R. R. Ernst. 1976. "Two-Dimensional Spectroscopy. Application to Nuclear Magnetic Resonance." Journal of Chemical Physics 64 (5): 2229–2246. [DOI]
Bodenhausen, Geoffrey, and D. J. Ruben. 1980. "Natural Abundance Nitrogen-15 NMR by Enhanced Heteronuclear Spectroscopy." Chemical Physics Letters 69 (1): 185–189.
Bax, Ad, and Donald G. Davis. 1985. "MLEV-17-Based Two-Dimensional Homonuclear Magnetization Transfer Spectroscopy." Journal of Magnetic Resonance 65 (2): 355–360.
Gottlieb, Hugo E., Vadim Kotlyar, and Abraham Nudelman. 1997. "NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities." Journal of Organic Chemistry 62 (21): 7512–7515. [DOI]
Harris, Robin K., Edwin D. Becker, Sonia M. Cabral de Menezes, Pierre Granger, Roy E. Hoffman, and Kurt W. Zilm. 2008. "Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008)." Pure and Applied Chemistry 80 (1): 59–84. [DOI]
Fulmer, Gregory R., Alexander J. M. Miller, Nathaniel H. Sherden, Hugo E. Gottlieb, Abraham Nudelman, Brian M. Rosen, Virgil Percec, and Paul J. Chirik. 2010. "NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities." Organometallics 29 (9): 2176–2179. [DOI]
Levitt, Malcolm H. 2008. Spin Dynamics: Basics of Nuclear Magnetic Resonance. 2nd ed. Chichester: Wiley. ISBN 978-0-470-51117-6
Friebolin, Horst. 2010. Basic One- and Two-Dimensional NMR Spectroscopy. 5th ed. Weinheim: Wiley-VCH. ISBN 978-3-527-32782-9
Berger, Stefan, and Siegmar Braun. 2004. 200 and More NMR Experiments: A Practical Course. Weinheim: Wiley-VCH. ISBN 978-3-527-31067-8
Sanders, Jeremy K. M., and Brian K. Hunter. 1993. Modern NMR Spectroscopy: A Guide for Chemists. 2nd ed. Oxford: Oxford University Press. ISBN 978-0-19-855514-8
Bovey, Frank A., and Peter A. Mirau. 1996. Nuclear Magnetic Resonance Spectroscopy. 2nd ed. San Diego: Academic Press. ISBN 978-0-12-119765-8
Becker, Edwin D. 2000. High Resolution NMR: Theory and Chemical Applications. 3rd ed. San Diego: Academic Press. ISBN 978-0-12-084660-9
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. Organic Structures from Spectra. 5th ed. Chichester: Wiley. ISBN 978-1-118-32498-1
🧮 DFT vs experiment comparison (IR)
Overlay of the experimental IR spectrum on the theoretically calculated spectrum using the B3LYP/6-31G* method (scaling factor 0.9614, Scott & Radom 1996).
Experimental DFT (theoretical)
Full theoretical data (geometry, frequencies): NIST CCCBDB ↗
📚 Bibliography (Chicago)
Becke, Axel D. 1993. "Density-Functional Thermochemistry. III. The Role of Exact Exchange." Journal of Chemical Physics 98 (7): 5648–5652. Definition of the B3LYP functional.
Scott, Anthony P., and Leo Radom. 1996. "Harmonic Vibrational Frequencies: An Evaluation of Hartree–Fock, Møller–Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors." Journal of Physical Chemistry 100 (41): 16502–16513. Scaling factors for DFT (e.g., 0.9614 for B3LYP/6-31G*).
Merrick, Jeffrey P., Damian Moran, and Leo Radom. 2007. "An Evaluation of Harmonic Vibrational Frequency Scale Factors." Journal of Physical Chemistry A 111 (45): 11683–11700. An update to Scott & Radom — scale factors for newer DFT functionals.
Lee, Chengteh, Weitao Yang, and Robert G. Parr. 1988. "Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density." Physical Review B 37 (2): 785–789. The LYP correlation — complements Becke 1993 for B3LYP.
Hehre, Warren J., Robert Ditchfield, and John A. Pople. 1972. "Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets." Journal of Chemical Physics 56 (5): 2257–2261. Definition of the 6-31G* basis set (split-valence + polarization).
Johnson, Russell D., III, ed. 2022. "NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB)." NIST Standard Reference Database 101, Release 22. https://cccbdb.nist.gov. Benchmark for theoretical values — the fallback link in the widget.
Cramer, Christopher J. 2004. "Essentials of Computational Chemistry: Theories and Models." 2nd ed. Chichester: Wiley. A textbook on DFT methods and vibrational frequency calculations.
Jensen, Frank. 2017. "Introduction to Computational Chemistry." 3rd ed. Chichester: Wiley. Modern computational chemistry — basis sets and methods for vibrational spectra.
Foresman, James B., and Æleen Frisch. 2015. "Exploring Chemistry with Electronic Structure Methods." 3rd ed. Wallingford, CT: Gaussian, Inc. A practical Gaussian guide — IR + Raman + NMR from DFT.
🎓 Spectrum interpretation guide (for students)
Explanations of every band in the spectrum — why it appears where it does, and what it indicates about the structure.
IR (infrared) (1 peaks)
The IR (infrared) spectrum contains 1 structurally identified bands (out of 2 detected in total: 1 outside recognised ranges). The analysis below explains what each one means structurally and why it appears in that particular range.
C–Cl stretch (chloride)CCl● medium
Band "C–Cl stretch (chloride)" appears in cases: 770.0 cm⁻¹ (strong (s)). C–Cl stretch — low frequency; its presence confirms a halogen element in the molecule (confirm via MS through the 35/37 Cl isotope pattern).
📚 Bibliography (Chicago)
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. A student problem-set textbook (interpretation guide companion).
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. A classic of narrative spectral interpretation — explains "why the peak is here".
Crews, Phillip, Jaime Rodríguez, and Marcel Jaspars. 2009. "Organic Structure Analysis." 2nd ed. New York: Oxford University Press. A workflow for multi-parameter structural interpretation.
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. MS fragmentation mechanisms — McLafferty rearrangement, m/z 29 = CHO.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University. https://www2.chemistry.msu.edu/faculty/reusch/VirtTxtJml/Spectrpy/spectro.htm. An open educational guide to IR/NMR/MS/UV — ideal for explaining functional groups.
Hesse, Manfred, Herbert Meier, and Bernd Zeeh. 2007. "Spektroskopische Methoden in der organischen Chemie." 8th ed. Stuttgart: Thieme. The standard German textbook on spectral interpretation.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. A workbook with integrated interpretive narratives.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. A complete textbook on IR/NMR/MS/UV spectral interpretation.
📈 Mass spectrum (reference)
EI
83
100%
85
64%
47
13%
87
10%
35
9%
Match your own spectrum:
MS Spectrum Identification
Paste MSP data or load a .msp / .jdx file
🔎 Spectrum Search (JCAMP-DX)
Upload a JCAMP-DX file (.jdx, .dx, .jcm) — the system will calculate the cosine similarity against all spectra in the database and display the TOP 10 matches.
📚 Bibliography (Chicago)
McLafferty, Fred W., ed. 2018. Wiley Registry of Mass Spectral Data. 11th ed. Hoboken, NJ: Wiley. A reference MS library (~775k spectra).
Stein, Stephen E., and Donald R. Scott. 1994. "Optimization and Testing of Mass Spectral Library Search Algorithms for Compound Identification." Journal of the American Society for Mass Spectrometry 5 (9): 859–866. The cosine + dot-product algorithm of NIST MS Search.
McDonald, Robert S., and Paul A. Wilks Jr. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. The JCAMP-DX specification (extended to 5.01 for NMR/MS).
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Cosine-similarity matching and MS fragmentation — the foundation of the search algorithm.
Sumner, Lloyd W., Alexander Amberg, Dave Barrett, Michael H. Beale, Richard Beger, Clare A. Daykin, Teresa W.-M. Fan, et al. 2007. "Proposed Minimum Reporting Standards for Chemical Analysis." Metabolomics 3 (3): 211–221. MSI Level 1-4 — confidence-level standards for spectral matching.
Stein, Stephen E. 1999. "An Integrated Method for Spectrum Extraction and Compound Identification from Gas Chromatography/Mass Spectrometry Data." Journal of the American Society for Mass Spectrometry 10 (8): 770–781. The AMDIS algorithm — deconvolution + library match (NIST).
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. Encyclopedia entries on spectral library searching.
Smith, Brian C. 2011. "Fundamentals of Fourier Transform Infrared Spectroscopy." 2nd ed. Boca Raton, FL: CRC Press. FT-IR and the JCAMP-DX format for transmission spectra.
Larkin, Peter. 2017. "Infrared and Raman Spectroscopy: Principles and Spectral Interpretation." 2nd ed. Amsterdam: Elsevier. Principles of IR/Raman library matching and peak preprocessing.
Structural properties
Loading structural data...
❓ Frequently asked questions (3)
What is 67-66-3?
67-66-3 (CAS 67-66-3) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Helpful?
What is the CAS number of 67-66-3?
The CAS number for 67-66-3 is 67-66-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Helpful?
How should 67-66-3 be stored?
67-66-3 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Helpful?
➕ Suggest a question
Download structure files
Molecular structure files from the PubChem database (NIH). Compatible with Avogadro, PyMOL, Jmol, and ChemDraw.
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarity
c (mol/L) = (g/L) / MW
±0.1% (depends on MW precision)
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity
c (mol/L) = mmol/L × 10⁻³
Exact
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin
T(K) = t(°C) + 273.15
±0.01 K (ITS-90 scale)
BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit
T(°F) = T(°C) × 9/5 + 32
±0.1 °F
Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity
c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL
±0.1% when ρ known to 3 decimals
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliography (8 authoritative sources)
Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008 → Primary SI standard for US scientific usage
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7 → Canonical IUPAC guide for chemistry quantities/units
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗ → International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗ → General rules for physical quantities and units
ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗ → Concentration / molality / amount-of-substance conventions
Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010 → Avogadro, gas constant, molar volume (2019 SI revision)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook → Definitions of mass fraction, molality, normality, ppm, activity
Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5 → Historical predecessor of IUPAC Green Book
Verify reagent purity using standardized analytical methods. Select a test method below and enter your measurement results for automated calculation.
🛡️ Safety — CAS 67-66-3
Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.
GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).
✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 602-006-00-4.
Reference (Chicago): European Chemicals Agency. "chloroform; trichloromethane, Index No. 602-006-00-4." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
⚠ IARC — Group 2B:
possibly carcinogenic to humans.
(Independent assessment of carcinogenicity evidence by IARC/WHO — supplements the CLP classification above.)
Reference (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 67-66-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
Classification from the local MOL-GOD list (snapshot) — unverified against the current IARC list. Verify
Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.
☢️ Toxicological data (IARC + EPA CTX)
🧬 IARC Carcinogen Classification
IARC classification:
Group 2B
Classification from a local MOL-GOD snapshot — unverified against the current IARC list (verify).
The codes below are additional supplier self-classifications (self-classification, ECHA C&L / PubChem notifications) — supplementary to the binding harmonized Annex VI classification above; they may be redundant.
et al.. (2026). "Safety Assessment of Pseudomonas fluorescens DS17R Chloroform Extract: Low Acute But Dose-Dependent Subacute Oral Toxicity in Rats.". https://doi.org/10.1155/jt/8893441 [DOI]
et al.. (2026). "Unveiling the anti-inflammatory activity of chloroform fraction of curcuma wallichii and its phytoconstituents by in vivo and in silico studies.". https://doi.org/10.1038/s41598-025-28248-3 [DOI]
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI]
et al.. (2026). "Computational and Experimental Analysis of Sophora alopecuroides L. Chloroform Fraction: Active Components and Anti-Breast Cancer Resistance Mechanisms.". https://doi.org/10.3390/molecules31040660 [DOI]
(2025). "Chloroform: MAK Value Documentation, addendum - Translation of the German version from 2022.". https://doi.org/10.34865/mb6766e10_1ad [DOI]
et al.. (2025). "Towards sustainable lipidomics: computational screening and experimental validation of chloroform-free alternatives for lipid extraction.". https://doi.org/10.1007/s00216-025-06136-z [DOI]
(2025). "Conformational Evolution of Bicalutamide in Chloroform: A Comprehensive NMR Study.". https://doi.org/10.3390/molecules30224479 [DOI]
(2025). "Modeling reveals a metabolic basis of competition among Dehalobacter strains during tandem chloroform and dichloromethane metabolism.". https://doi.org/10.1128/msystems.00847-25 [DOI]
et al.. (2025). "Chloroform exposure and risk of leukemia: systematic review and meta-analysis.". https://doi.org/10.3389/fpubh.2025.1491075 [DOI]
Clara Torrentó, Jordi Palau, Diana Rodríguez-Fernández et al.. (2017). "Carbon and Chlorine Isotope Fractionation Patterns Associated with Different Engineered Chloroform Transformation Reactions". Environmental Science & Technology. https://doi.org/10.1021/acs.est.7b00679 [DOI]
Joel Åkesson, Oskar Sundborg, Olof Wahlström et al.. (2012). "A van der Waals density functional study of chloroform and other trihalomethanes on graphene". The Journal of Chemical Physics. https://doi.org/10.1063/1.4764356 [DOI]
Michael A. Lyons, Raymond S. H. Yang, Arthur N. Mayeno et al.. (2008). "Computational Toxicology of Chloroform: Reverse Dosimetry Using Bayesian Inference, Markov Chain Monte Carlo Simulation, and Human Biomonitoring Data". Environmental Health Perspectives. https://doi.org/10.1289/ehp.11079 [DOI]
Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, Neal A. Lewin, Lewis S. Nelson, and Silas W. Smith. 2019. Goldfrank's Toxicologic Emergencies. McGraw-Hill Education.
Olson, Kent R., Ilene B. Anderson, Neal L. Benowitz, Paul D. Blanc, Richard F. Clark, Thomas E. Kearney, Susan Y. Kim-Katz, and Alan H. B. Wu. 2018. Poisoning & Drug Overdose. McGraw-Hill.
World Health Organization (WHO). 2007. Antidotes for Poisoning by Cyanide (IPCS Evaluation Series 21). International Programme on Chemical Safety, WHO Press. ↗
Howland, Mary Ann, and Robert S. Aaron. 2002. Goldfrank's Antidotes for Pediatric Emergency Care. Lippincott Williams & Wilkins.
Centrum Zatruć Łódź. 2024. Procedury kliniczne w zatruciach ostrych — wytyczne dla ratowników. Centrum Informacji Toksykologicznej. ↗
National Institute for Occupational Safety and Health (NIOSH). 2007. Recommendations for First Aid Procedures for Chemical Exposures (NIOSH Pocket Guide to Chemical Hazards, DHHS Publication No. 2005-149). U.S. Department of Health and Human Services. ↗
United Nations Economic Commission for Europe (UNECE). 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Revision 9. United Nations. ↗
Brent, Jeffrey. 2009. Fomepizole for the Treatment of Pediatric Ethylene and Diethylene Glycol, Butoxyethanol, and Methanol Poisonings. Clinical Toxicology 48(5): 401–406.
European Society for Paediatric Gastroenterology, Hepatology and Nutrition (ESPGHAN). 2018. Caustic Ingestion in Children — Position Paper. Journal of Pediatric Gastroenterology and Nutrition 66(5): 838–845.
Agency for Toxic Substances and Disease Registry (ATSDR). 2024. Toxicological Profiles — Medical Management Guidelines. U.S. Department of Health and Human Services. ↗
IPCS INCHEM. 2024. International Programme on Chemical Safety — Poisons Information Monographs. WHO/UNEP/ILO. ↗
American National Standards Institute (ANSI). 2014. ANSI Z358.1-2014 — Emergency Eyewash and Shower Equipment. International Safety Equipment Association.
🚨 Emergency procedure — chemical spillToxic
CAS 67-66-3GHS:H351H361dH331H302H372H315H319⚠️ EVACUATION (10m)💨 Ventilation
📦 Small spill (<1L) — absorbent: inert mineral / HEPA-filter vacuum (for dusts)
⚠️ GENERIC procedure derived from the GHS classification (no curated data for this CAS). Always follow the supplier's current Safety Data Sheet (SDS).
1. Restrict access; ventilate.
2. Resistant PPE + respiratory protection (dust: P2/P3 half-mask; vapors: per SDS).
3. Collect mechanically into a sealed, labeled container; minimize dust/vapor generation.
4. Wash the area with water; treat residues and absorbent as hazardous waste.
Additional properties from GHS:
• health hazard (CMR / STOT / aspiration) — minimize exposure
• irritant — avoid skin/eye contact and dust inhalation
🛢️ Large spill (>1L) ⚠️ Hazardous material
1. Evacuate; entry only in full PPE with respiratory protection.
2. Contain; avoid raising dust and dispersing the substance.
3. Collect mechanically into a labeled UN container; hand over to an authorized company (BDO — national rule, Poland).
4. Report the incident per the OHS procedure; on release to the environment notify the Regional Environmental Inspectorate (WIOŚ) (national rule — Poland).
🩹 First aid
🧴 Skin
1. Remove contaminated clothing.
2. Rinse the skin with plenty of water for ≥15 min.
3. The substance may be absorbed through the skin — monitor symptoms / see a doctor.
👁️ Eyes
1. Rinse with water for ≥15 min, eyelids held open; remove contact lenses.
2. See an ophthalmologist if irritation persists.
🫁 Inhalation
1. Move the casualty to fresh air, comfortable position.
2. If short of breath — oxygen / doctor.
🍽️ Ingestion
1. Rinse the mouth with water; do NOT induce vomiting.
2. Poison Control Center (Poland): +48 42 631 47 24.
🌍 Environment:
Water: Medium; Soil: Low; ❌ Do not release into drains; Waste Code: 16 05 06*
📚 Scientific references (Chicago Author-Date) — 8
European Chemicals Agency (ECHA). 2020. Guidance on the Compilation of Safety Data Sheets — Section 6: Accidental Release Measures. ECHA.
[link ↗]
European Parliament and Council. 2008. Regulation (EC) No 1272/2008 (CLP) — Hazard classes and H-statements. Official Journal of the European Union L 353.
[link ↗]
National Institute for Occupational Safety and Health (NIOSH). 2023. Pocket Guide to Chemical Hazards — NIOSH Pocket Guide to Chemical Hazards. CDC.
[link ↗]
U.S. Occupational Safety and Health Administration. 2024. 29 CFR 1910.120 — Hazardous Waste Operations and Emergency Response (HAZWOPER). U.S. Code of Federal Regulations.
[link ↗]
National Fire Protection Association. 2018. NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents. NFPA.
[link ↗]
European Parliament and Council. 2012. Directive 2012/18/EU on the Control of Major-Accident Hazards Involving Dangerous Substances (Seveso III). Official Journal of the European Union L 197: 1–37.
[link ↗]
U.S. National Institute for Occupational Safety and Health. 2024. NIOSH Pocket Guide to Chemical Hazards. Centers for Disease Control and Prevention.
[link ↗]
European Chemicals Agency. 2020. Guidance on the Compilation of Safety Data Sheets (SDS), Version 3.1. ECHA.
[link ↗]
Sources: GHS/CLP classification (PubChem/SDS) — generic fallback · ECHA Guidance on SDS (section 6) · NIOSH Pocket Guide.
Indicative data only — in an emergency, always follow the supplier's instructions and local occupational health and safety (OHS) regulations.
☠️ Visual PPE guide (personal protective equipment)Toxic
🧤 Gloves
Double nitrile (double-glove) >0.2 mm (each layer) EN 374-1 typ B
Replace every 30 min or immediately after contact
👁️ Safety Glasses / Goggles
EN 166 B
Full side protection; sealed goggles for toxic dusts
🥼 Lab Coat / Coverall
Full buttoned lab coat + disposable sleeves EN 13688
Airborne concentration < OEL (NDS) per Dz.U. 2024 item 1017
😷 Respirator Required
P2 half-mask (fine aerosols) or P3 (>10× OEL); full-face mask with A1B1E1K1-P3 filter for toxic organic vapors
📚 Scientific references (Chicago Author-Date)
European Committee for Standardization (CEN). 2016. EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks. CEN, Brussels. EN 374-1:2016. [link ↗] — Classification of chemical-resistant gloves type A/B/C; JKLPT permeation tests
European Committee for Standardization (CEN). 2001. EN 166:2001 — Personal eye-protection — Specifications. CEN, Brussels. EN 166:2001. [link ↗] — Markings: B = medium-energy impact, T = extreme temperatures, 9 = molten metals and hot solids
European Committee for Standardization (CEN). 2009. EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections. CEN, Brussels. EN 14605:2009. [link ↗] — Type 3 (jet-tight) and Type 4 (spray-tight) protection against liquid chemicals
National Institute for Occupational Safety and Health (NIOSH). 2017. Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide. U.S. Department of Health & Human Services / CDC. [link ↗] — Practical guide to CPC (chemical protective clothing) selection per substance and exposure scenario
Occupational Safety and Health Administration (OSHA). 2011. Personal Protective Equipment — General requirements. U.S. Department of Labor — 29 CFR 1910.132. 29 CFR 1910.132. [link ↗] — The employer must provide PPE + training + a documented written hazard assessment
ℹ️ Regulatory obligations checklist for CAS 67-66-3.
Status based on: ADR 2025 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis).
✅SDS (Safety Data Sheet) availablefulfilled
How to comply: Requirement: current SDS compliant with Reg. 1907/2006 (REACH) Annex II, 16-section format.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Art. 31 + Annex II
▣Compliant CLP label (pictograms + signal word + H/P)required
How to comply: The label must include: GHS pictograms, the signal word (Danger/Warning), hazard (H) and precautionary (P) statements, and manufacturer details. Required since 2010 (substances) and 2015 (mixtures). For this substance a HARMONISED CLASSIFICATION applies (CLP Annex VI) — see below; it takes precedence over self-classification.
Legal basis: Regulation (EC) No 1272/2008 (CLP) Art. 17-33 + Annex VI (harmonised classification)
How to comply: Road transport compliant with ADR 2025: Class 6.1, UN 1888, PG III. Required: DGSA safety adviser certificate, class + UN labels, transport documents, packaging compliant with Chapter 6.
Legal basis: ADR 2025 European Agreement + Polish Act of 19 August 2011 on the Transport of Dangerous Goods National rules — Poland
🔵REACH registration (>1 t/year EU import)conditional
How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Art. 5-22
⚪REACH Annex XVII (use/marketing restrictions)not applicable
How to comply: Checked against the harmonised classification (CLP Annex VI): the substance has no CMR category 1A/1B classification, so it is NOT subject to the general ban on sale to the general public under entries 28–30 of Annex XVII. NOTE: specific (non-CMR) Annex XVII entries are not covered by the MOL-GOD dataset (incomplete dataset) — if in doubt, check the consolidated Annex XVII on the ECHA website.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Annex XVII — restrictions on manufacture, placing on the market and use
European Parliament and Council. 2008. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and mixtures (CLP). Official Journal of the European Union L 353/1. CLP Regulation 1272/2008. [link ↗] — Classification, labelling and packaging of substances + mixtures (GHS implementation in the EU)
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — registration, evaluation and authorisation of chemicals; SVHC; SDS Annex II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. National rules — Poland[link ↗] — NDS and NDSCh for ~600 chemical substances — current Polish occupational exposure limits
United Nations Economic Commission for Europe (UNECE). 2025. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2025 Edition. United Nations, Geneva. ADR 2025. [link ↗] — International agreement on the road transport of dangerous goods — UN numbers, classes, packaging
📚 Consolidated scientific references — Chicago Author-Date 10 sources
References collected from all Safety Hub tabs. CAS: 67-66-3 ·
PubChem ↗
Parlament Europejski i Rada UE. 2008. "Regulation (EC) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗]
GHS, Regulations
United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗]
GHS
Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8.
First aid, Toxicology
National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗]
First aid, PPE, Toxicology
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗]
PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗]
Disposal, Regulations
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗]
Storage
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗]
Storage
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. National rules — Poland[↗]
Disposal
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗]
Toxicology
Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.
Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).
Separator: comma, space, tab, new line. Minimum 3 measurements.
📐 Statistical formulas
x̄ = Σxᵢ / n — arithmetic mean
s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
s = √s² — standard deviation
RSD% = (s / x̄) × 100% — relative standard deviation
Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.
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🧪 Solubility and solvent compatibility
Molecule
Chloroform
Formula
CHCl3
logP (XLogP3)
2.30
Mass (g/mol)
119.37
Polarity
Hydrophobic (non-polar)
⚠️ HSP estimate (literature / group contribution). Indicative data — does not replace experimental studies.
Solvent
Compat.
Ra
Visual
GC-MS
HPLC
Applications
References
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.
Solubility theory (applied in compatibility prediction):
Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + Ra formula.
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solvatochromism.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution for dD/dP/dH from SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
PubChem Compound Database — CAS 67-66-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.
Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.
🧮 Solubility calculator
Solubility:—
logS:—
Method:—
⚠️ —
Solubility vs temperature
🌐 Hansen Solubility Sphere (3D)
The closer to the molecule (red sphere), the better the solvent. · Advanced: labels + grid + axes + pulsation.
Your molecule
Good (Ra < R₀)
Borderline (Ra < 1.5×R₀)
Poor (Ra ≥ 1.5×R₀)
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.
📚 Data sources: HSP + Ra
et al.. (2026). "Safety Assessment of Pseudomonas fluorescens DS17R Chloroform Extract: Low Acute But Dose-Dependent Subacute Oral Toxicity in Rats.". https://doi.org/10.1155/jt/8893441 [DOI ↗]
et al.. (2026). "Unveiling the anti-inflammatory activity of chloroform fraction of curcuma wallichii and its phytoconstituents by in vivo and in silico studies.". https://doi.org/10.1038/s41598-025-28248-3 [DOI ↗]
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI ↗]
et al.. (2026). "Computational and Experimental Analysis of Sophora alopecuroides L. Chloroform Fraction: Active Components and Anti-Breast Cancer Resistance Mechanisms.". https://doi.org/10.3390/molecules31040660 [DOI ↗]
(2025). "Chloroform: MAK Value Documentation, addendum - Translation of the German version from 2022.". https://doi.org/10.34865/mb6766e10_1ad [DOI ↗]
et al.. (2025). "Towards sustainable lipidomics: computational screening and experimental validation of chloroform-free alternatives for lipid extraction.". https://doi.org/10.1007/s00216-025-06136-z [DOI ↗]
(2025). "Conformational Evolution of Bicalutamide in Chloroform: A Comprehensive NMR Study.". https://doi.org/10.3390/molecules30224479 [DOI ↗]
Method: Group Contribution (GC) — rapid δD/δP/δH estimation from logP when experimental data are unavailable. Accuracy ±2 MPa^½. For higher precision → HSPiP software.
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) Target molecule: δD=17.8,
δP=3.1,
δH=5.77.5
Report on the Carcinogenesis Bioassay of Chloroform (CAS No. 67-66-3).
(1976) · PubMed
Why it matters:
Selected by multi-criteria score (citations + recency + topic + historical + OA).
SCORE 4.14AnalyticsCitations: 12
🎯 Related research topics (TF-IDF)10 tags
📊 Automatically extracted topics from the abstracts of 20 publications for CAS 67-66-3.
Algorithm: TF-IDF (Salton & Buckley 1988) — term frequency × inverse document frequency.
📊 Citation graph for CAS 67-66-3.
Each node = a research paper; an A→B edge = paper A cites B. Data from OpenAlex (Priem 2022).
⚡ Fetch network data
Network built on-demand from the OpenAlex API (24h cache).
Why this page can be checked
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Regulatory paperwork for CAS 67-66-3 (chloroform), written against REACH Annex II and the harmonised classification in force. MolGod issues the documentation and does not supply chemicals.
chloroform (CAS 67-66-3) at a glance
Substance – chloroform
CAS number – 67-66-3
EC number – 200-663-8
CLP Annex VI index number – 602-006-00-4
Also known as – trichloromethane
Hazard statements – H351 (suspected of causing cancer); H361d; H331 (toxic if inhaled); H302 (harmful if swallowed); H372 (causes damage to organs through prolonged or repeated exposure); H315 (causes skin irritation)
CMR classification – not classified as CMR in the harmonised entry
Documentation issued – safety data sheet in REACH Annex II structure; working draft or signed card
What is supplied – a document. MolGod.org does not sell, supply or ship chemical substances.
What is the CLP classification of chloroform?
The harmonised classification for CAS 67-66-3 carries 7 hazard statements: H351, H361d, H331, H302, H372, H315, H319. In plain terms this means suspected of causing cancer; H361d; toxic if inhaled; harmful if swallowed. A harmonised entry is binding across the Union — an importer may not soften it, and a self-classification that diverges from it will not survive an enforcement check.
Storage and handling in the document
Section 7 of the sheet for chloroform sets out handling and storage: incompatible materials, conditions to avoid, and any segregation the classification implies. Laboratories reading this section want a specific instruction, not a caution — an entry that says only ‘store in a cool dry place’ leaves the storekeeper to invent the rest.
What is the UN number for chloroform?
For carriage, chloroform is assigned UN 1888, transport class 6.1, packing group III. These entries belong in section 14 of the safety data sheet and must match the shipping papers exactly. A consignment where the sheet and the transport document disagree on the UN number is stopped before anyone reads the remaining fifteen sections.
Other names for this substance
The same substance appears in trade and in the literature under several names: trichloromethane. A safety data sheet has to carry the name used in the harmonised entry, but a purchase order, a customs declaration and a certificate of analysis may each use a different one. Where the names diverge, CAS 67-66-3 is the identifier that reconciles them — and a document set that relies on trade names alone will eventually be read as describing three different materials.
Which GHS pictograms apply to chloroform?
The label for chloroform carries GHS06 (skull and crossbones), GHS08 (health hazard), with the signal word Danger. These are not chosen by the supplier: CLP Annex VI states them for CAS 67-66-3, and the precedence rules in Annex I decide which pictogram is dropped when two would say the same thing. A label showing a different set from the register is wrong even if every hazard statement on it is correct.
What must the label for chloroform contain?
The supply label for chloroform is generated from the same classification that drives the safety data sheet: pictograms selected by precedence, one signal word derived from the highest hazard class present, and the hazard statements H351, H361d, H331… reproduced in full. Where the container is too small to carry the complete set at a legible size, there are lawful ways to handle it and unlawful ones that look identical to a non-specialist.
Where is regulatory status recorded for chloroform?
Section 15 documents the regulatory status for chloroform, detailing its inclusion on candidate lists, whether it is subject to authorisation or restriction, along with any applicable national regulations. This information is frequently requested by downstream users; providing a concise summary in a single document eliminates repetitive email exchanges with each customer.
Protective equipment and exposure controls
When conducting a risk assessment for chloroform, laboratories must begin by referring to Section 8. If an occupational exposure limit is in place, it is essential to clearly state this limit along with its source and the corresponding averaging period. In cases where no such limit exists, the documentation should explicitly indicate this fact rather than leaving the relevant field blank.
Accidental release and containment
A spill of CAS 67-66-3 is handled from section 6, which has to state the containment material and the protective equipment needed to approach. A sheet that describes cleanup without stating what to wear while doing it is incomplete.
Which SDS sections decide whether a shipment clears?
The sixteen sections in Annex II are not merely a formatting requirement; each section serves a specific purpose, and inspectors evaluate them sequentially. For the CAS registry number 67-66-3, key sections for acceptance typically include 2 (harmonised entry classification), 3 (composition and identifiers), 14 (transport) and 15 (regulatory status). It is crucial not to merge, renumber or omit any sections, as placeholders must remain unchanged.
Identifiers that must agree
CAS 67-66-3 and index number 602-006-00-4 are not interchangeable and not decorative. The index number ties the entry to the harmonised classification; the CAS number ties it to the chemical literature. A file carrying one without the other forces every reader to reconstruct the link, and reconstruction is where errors enter.
What is the EC number for chloroform?
Alongside CAS 67-66-3, this substance carries EC number 200-663-8 and Annex VI index 602-006-00-4. European documentation is built around the EC number as often as around the CAS: registration dossiers, the candidate list and customs systems key on it. A safety data sheet quoting only one of the two forces every downstream reader to look up the other.
Can I import chloroform into the EU?
The introduction of chloroform into the Union necessitates the preparation of documentation prior to logistical arrangements. The documentation file must be available at the time of import, not merely upon request; for this purpose, substances listed in CLP Annex VI is assessed within the context of regulated consignments. Index 602-006-00-4 establishes the classification that Section 2 must reflect accordingly.
How is chloroform classified for road, sea and air transport?
Transport classification for chloroform sits in section 14 and differs by mode: ADR for road, IMDG for sea, IATA for air. A sheet that prints all three without stating which applies leaves the shipper to choose, and the shipper is the one penalised for choosing wrong.
Purity, certificates and what the sheet does not say
Purity grade is a certificate question, not a safety data sheet question. The sheet for chloroform describes the substance; a certificate of analysis describes one batch of it, with the measured result against the specification and the analytical method named per parameter. Laboratories asking for ‘the COA’ usually need both documents.
Questions about documentation for chloroform
In which language must the sheet be supplied?
In an official language of each Member State where chloroform is placed on the market, unless that State has stated otherwise.
Can I check whether my existing sheet is still valid?
Yes. A section-by-section reading against Annex II and the current harmonised entry establishes that in one pass, and a sheet that passes is reported as passing.
Do I need a safety data sheet to import chloroform into the EU?
Yes. A sheet compiled to Annex II of REACH must exist before the first consignment moves, and it must be held by the entity placing the substance on the Union market.
What is the CAS number of chloroform?
CAS 67-66-3. In CLP Annex VI the same substance carries index number 602-006-00-4, and both identifiers should appear in the documentation.
MolGod.org issues documentation and does not sell, supply or ship chemical substances. CAS 67-66-3 identifies the subject of this document.
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📚 Scientific references (Chicago Author-Date) — click to expand
Batch management and laboratory certification standards — 13 independent sources (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).
International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients
Model: Gaussian curve centered at λmax, scaled with the Beer-Lambert law A = ε · c · l. Transmittance T = 10^(-A) · 100%.
📚 Scientific references (Chicago Author-Date)
et al.. (2026). "Safety Assessment of Pseudomonas fluorescens DS17R Chloroform Extract: Low Acute But Dose-Dependent Subacute Oral Toxicity in Rats.". https://doi.org/10.1155/jt/8893441 [DOI]
et al.. (2026). "Unveiling the anti-inflammatory activity of chloroform fraction of curcuma wallichii and its phytoconstituents by in vivo and in silico studies.". https://doi.org/10.1038/s41598-025-28248-3 [DOI]
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI]
et al.. (2026). "Computational and Experimental Analysis of Sophora alopecuroides L. Chloroform Fraction: Active Components and Anti-Breast Cancer Resistance Mechanisms.". https://doi.org/10.3390/molecules31040660 [DOI]
(2026). "Chloroform Toxicity".
(2025). "Chloroform: MAK Value Documentation, addendum - Translation of the German version from 2022.". https://doi.org/10.34865/mb6766e10_1ad [DOI]
et al.. (2025). "Towards sustainable lipidomics: computational screening and experimental validation of chloroform-free alternatives for lipid extraction.". https://doi.org/10.1007/s00216-025-06136-z [DOI]
(2025). "Conformational Evolution of Bicalutamide in Chloroform: A Comprehensive NMR Study.". https://doi.org/10.3390/molecules30224479 [DOI]
(2025). "Modeling reveals a metabolic basis of competition among Dehalobacter strains during tandem chloroform and dichloromethane metabolism.". https://doi.org/10.1128/msystems.00847-25 [DOI]
et al.. (2025). "Chloroform exposure and risk of leukemia: systematic review and meta-analysis.". https://doi.org/10.3389/fpubh.2025.1491075 [DOI]
Clara Torrentó, Jordi Palau, Diana Rodríguez-Fernández et al.. (2017). "Carbon and Chlorine Isotope Fractionation Patterns Associated with Different Engineered Chloroform Transformation Reactions". Environmental Science & Technology. https://doi.org/10.1021/acs.est.7b00679 [DOI]
Joel Åkesson, Oskar Sundborg, Olof Wahlström et al.. (2012). "A van der Waals density functional study of chloroform and other trihalomethanes on graphene". The Journal of Chemical Physics. https://doi.org/10.1063/1.4764356 [DOI]
Michael A. Lyons, Raymond S. H. Yang, Arthur N. Mayeno et al.. (2008). "Computational Toxicology of Chloroform: Reverse Dosimetry Using Bayesian Inference, Markov Chain Monte Carlo Simulation, and Human Biomonitoring Data". Environmental Health Perspectives. https://doi.org/10.1289/ehp.11079 [DOI]
M.D. Reuber. (1979). "Carcinogenicity of chloroform.". Environmental Health Perspectives. https://doi.org/10.1289/ehp.7931171 [DOI]
(1976). "Report on the Carcinogenesis Bioassay of Chloroform (CAS No. 67-66-3).". PubMed.
John A. Secrist, Marshall W. Logue. (1972). "Amine hydrochlorides by reduction in the presence of chloroform". The Journal of Organic Chemistry. https://doi.org/10.1021/jo00967a042 [DOI]
Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.
📖 The λmax = 247 nm value comes from a database or the literature. No independent cross-check (NIST / CrossRef / PubChem) — cross-verification unavailable.
LD50/LC50 data are for guidance only; they do not replace the safety data sheet (SDS) or expert toxicological assessment. GHS classification for the oral route (mg/kg bw) per UN GHS, 10th rev. 2023, Annex 1 §3.1.1.
Bibliography (Chicago)
NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
Agency for Toxic Substances and Disease Registry (ATSDR). Medical Management Guidelines / Toxicological Profile. Atlanta, GA: U.S. Department of Health and Human Services.
United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Further sources (methodology, not cited directly):
U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (classification criteria for carcinogenicity: IARC Group 1/2A/2B).
Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
📜 Patents (public metadata)
no data
No public patent metadata was found for this substance in Crossref / OpenAlex at this time. Data will be updated automatically after the next cache refresh (24h).
📚 References (Chicago Author-Date) — click to expand
et al.. (2026). "Safety Assessment of Pseudomonas fluorescens DS17R Chloroform Extract: Low Acute But Dose-Dependent Subacute Oral Toxicity in Rats.". https://doi.org/10.1155/jt/8893441
et al.. (2026). "Unveiling the anti-inflammatory activity of chloroform fraction of curcuma wallichii and its phytoconstituents by in vivo and in silico studies.". https://doi.org/10.1038/s41598-025-28248-3
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
et al.. (2026). "Computational and Experimental Analysis of Sophora alopecuroides L. Chloroform Fraction: Active Components and Anti-Breast Cancer Resistance Mechanisms.". https://doi.org/10.3390/molecules31040660
(2026). "Chloroform Toxicity".
(2025). "Chloroform: MAK Value Documentation, addendum - Translation of the German version from 2022.". https://doi.org/10.34865/mb6766e10_1ad
et al.. (2025). "Towards sustainable lipidomics: computational screening and experimental validation of chloroform-free alternatives for lipid extraction.". https://doi.org/10.1007/s00216-025-06136-z
(2025). "Conformational Evolution of Bicalutamide in Chloroform: A Comprehensive NMR Study.". https://doi.org/10.3390/molecules30224479
(2025). "Modeling reveals a metabolic basis of competition among Dehalobacter strains during tandem chloroform and dichloromethane metabolism.". https://doi.org/10.1128/msystems.00847-25
et al.. (2025). "Chloroform exposure and risk of leukemia: systematic review and meta-analysis.". https://doi.org/10.3389/fpubh.2025.1491075
Clara Torrentó, Jordi Palau, Diana Rodríguez-Fernández et al.. (2017). "Carbon and Chlorine Isotope Fractionation Patterns Associated with Different Engineered Chloroform Transformation Reactions". Environmental Science & Technology. https://doi.org/10.1021/acs.est.7b00679
Joel Åkesson, Oskar Sundborg, Olof Wahlström et al.. (2012). "A van der Waals density functional study of chloroform and other trihalomethanes on graphene". The Journal of Chemical Physics. https://doi.org/10.1063/1.4764356
Michael A. Lyons, Raymond S. H. Yang, Arthur N. Mayeno et al.. (2008). "Computational Toxicology of Chloroform: Reverse Dosimetry Using Bayesian Inference, Markov Chain Monte Carlo Simulation, and Human Biomonitoring Data". Environmental Health Perspectives. https://doi.org/10.1289/ehp.11079
M.D. Reuber. (1979). "Carcinogenicity of chloroform.". Environmental Health Perspectives. https://doi.org/10.1289/ehp.7931171
(1976). "Report on the Carcinogenesis Bioassay of Chloroform (CAS No. 67-66-3).". PubMed.
John A. Secrist, Marshall W. Logue. (1972). "Amine hydrochlorides by reduction in the presence of chloroform". The Journal of Organic Chemistry. https://doi.org/10.1021/jo00967a042
World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
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Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
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Crystallographic data for 67-66-3 verified against COD (0 diffraction peaks). The 2θ values below allow identification of the polymorphic form by PXRD in the laboratory.
International Centre for Diffraction Data. 2024. PDF-4+ 2024. Newtown Square, PA: ICDD. 🔓
Allen, Frank H. 2002. "The Cambridge Structural Database: a quarter of a million crystal structures and rising." Acta Crystallographica B 58 (3): 380–388. https://doi.org/10.1107/S0108768102003890
Grazulis, Saulius, Adriana Merkys, Antanas Vaitkus, and Daniel Chateigner. 2012. "Computing stoichiometric molecular composition from crystal structures." Journal of Applied Crystallography 45 (6): 1241–1248. https://doi.org/10.1107/S0021889812042185Open Access
Cullity, B. D., and Stuart R. Stock. 2001. Elements of X-Ray Diffraction. 3rd ed. Upper Saddle River, NJ: Prentice Hall.
Jenkins, Ron, and Robert L. Snyder. 1996. Introduction to X-Ray Powder Diffractometry. New York: Wiley-Interscience. https://doi.org/10.1002/9781118520949
Giacovazzo, Carmelo, Hugo L. Monaco, Giuseppe Artioli, Davide Viterbo, Marco Milanesio, Gastone Gilli, Paola Gilli, Giuseppe Zanotti, Giampiero Ferraris, and Mario Catti. 2011. Fundamentals of Crystallography. 3rd ed. Oxford: Oxford University Press.
Dinnebier, Robert E., and Simon J. L. Billinge, eds. 2008. Powder Diffraction: Theory and Practice. Cambridge: Royal Society of Chemistry. https://doi.org/10.1039/9781847558237
United States Pharmacopeia. 2024. "Chapter <941> Characterization of Crystalline and Partially Crystalline Solids by X-Ray Powder Diffraction (XRPD)." USP-NF. Rockville, MD: USP. 🔓
FAQ — frequently asked questions about PXRD
What is Rietveld refinement and when is it used?
Rietveld refinement (Hugo Rietveld, 1969) is a method of fitting the whole PXRD pattern to a structural model by least squares. It makes it possible to determine lattice parameters, atomic positions and the percentage phase composition of a mixture. It is used when you need more than identification — for example to quantify polymorphs or to refine a structure from powder data.
What is a CIF file and what does it contain?
CIF (Crystallographic Information File) is the standard format for crystallographic data (IUCr, 1991). It contains: unit cell parameters (_cell_length_a/b/c, _cell_angle_*), the space group (_symmetry_space_group_name_H-M), atomic coordinates (_atom_site_*), the R-factor, the publication DOI and optionally the PXRD pattern (_pd_peak_2theta). Parsing CIF is the starting point for any integration with crystallographic databases.
What is d-spacing and how is it interpreted?
d-spacing is the distance between parallel lattice planes of a crystal, expressed in angstroms (Å). The larger the d, the smaller the 2θ angle. Peaks with a large d (low 2θ) identify long-period structures; peaks at high 2θ — closely packed planes. d-spacing is a structural constant — it does not depend on the instrument.
Where does the PXRD pattern shown in this accordion come from?
We aggregate the data from three free, peer-reviewed sources: COD (Crystallography Open Database) — CIF files with complete structural data; IUCr Acta Crystallographica E — open-access publications with PXRD data; PubChem (NCBI/NIH) — experimental density for cross-validation. Every entry has a DOI leading to the source publication.
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 79 items
All scientific sources cited in the accordions above for CAS 67-66-3. Format: Chicago Manual of Style 17th ed., Author-Date system.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 67-66-3. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
PubChem. n.d. PubChem Compound Summary: CAS 67-66-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=67-66-3.
European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 67-66-3. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
📄 Scientific articles (peer-reviewed)
Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.
European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
International Organization for Standardization. 1994. "ISO 5725-2:1994 Accuracy (Trueness and Precision) of Measurement Methods and Results — Part 2: Basic Method for the Determination of Repeatability and Reproducibility of a Standard Measurement Method." Geneva: ISO. https://www.iso.org/standard/11834.html.
Heckert, N. A., and J. J. Filliben. 2003. "NIST/SEMATECH e-Handbook of Statistical Methods." NIST Handbook 151. Gaithersburg, MD: National Institute of Standards and Technology. https://www.itl.nist.gov/div898/handbook/.
Grubbs, Frank E. 1950. "Sample Criteria for Testing Outlying Observations." Annals of Mathematical Statistics 21 (1): 27–58.
Dixon, Wilfrid J. 1950. "Analysis of Extreme Values." Annals of Mathematical Statistics 21 (4): 488–506.
Snedecor, George W., and William G. Cochran. 1989. Statistical Methods. 8th ed. Ames, IA: Iowa State University Press.
Student [William Sealy Gosset]. 1908. "The Probable Error of a Mean." Biometrika 6 (1): 1–25.
International Organization for Standardization. 2005. "ISO 3534-1:2006 Statistics — Vocabulary and Symbols — Part 1: General Statistical Terms and Terms Used in Probability." Geneva: ISO. https://www.iso.org/standard/40145.html.
Thompson, Michael, Stephen L. R. Ellison, and Roger Wood. 2002. "Harmonized Guidelines for Single-Laboratory Validation of Methods of Analysis." Pure and Applied Chemistry 74 (5): 835–855.
United Nations Economic Commission for Europe. 2024. European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR), Applicable as from 1 January 2025 (ECE/TRANS/352). Geneva: UNECE. https://unece.org/transport/dangerous-goods/adr-2025-edition.
Ministerstwo Klimatu i Środowiska Rzeczypospolitej Polskiej. 2020. "Rozporządzenie Ministra Klimatu z dnia 2 stycznia 2020 r. w sprawie katalogu odpadów." Dziennik Ustaw RP 2020 poz. 10. https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20200000010. National rules — Poland
Główny Inspektorat Ochrony Środowiska (GIOŚ). 2024. "Baza Danych O Odpadach (BDO) — System rejestracji firm utylizacyjnych." Ministerstwo Klimatu i Środowiska. https://bdo.mos.gov.pl/. National rules — Poland
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. https://www.iso.org/standard/66912.html.
World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. https://www.who.int/publications/m/item/trs957-annex3.
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