Safety data sheet documentation for benomyl (CAS 17804-35-2), compiled to REACH Annex II with classification read against the harmonised entry in CLP Annex VI (H340, H360FD, H335, H315). 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.
Free, and generated automatically from the sources listed on this page. No person has reviewed it, and it describes the substance in general — not your material, your process or your intended market.
Section 9 — physicochemical properties: 8 of 22 established.
We show what is established and name what is not. Classification and identity are complete on every card; section 9 is where public data is thin.
Identity, structure, physical and chemical properties, analytical data and the literature — every value with the source it came from and the date that source was read. The full record is in the data sections further down this page.
Identity CAS · EC · IUPAC · synonyms · molecular formula · molecular weight
Structure 2D · 3D · SMILES · InChI · InChIKey
Physical melting point · boiling point · density · vapour pressure · solubility
Chemical reactivity · stability · incompatible materials
Analytical spectra and methods where available
References literature, with DOI where a DOI exists
Identifier coverage is shown as a count, not as a quality rating. It tells you how well characterised this substance is in public data — which is a different question from how good it is, and a more useful one when you are deciding whether the documentation behind it can be defended.
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€49.99Working draftThe complete sixteen-section document, referenced, downloadable immediately after checkout. The right choice while the paperwork is still moving.
€249.99Signed cardThe same document reviewed and signed, issued within 72 hours of complete input — for the moment somebody official asks who stands behind it.
Documentation available for this substance: safety data sheet · CLP label · certificate of analysis on request · specification. Languages: the official language of your destination market, produced per card.
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What a compliance officer checks, and where it sits in the document. The values themselves are in the regulatory sections further down.
Classification harmonised entry with index number where one exists; self-classification shown separately and labelled, never merged
Hazard statements the official text, in the page language
Precautionary statements combined statements reproduced whole, never split
Pictograms and signal word
Inventory status per jurisdiction, each stated individually
Restrictions entry and scope where one applies
Authorisation entry and sunset date where one applies
Candidate list status and the supply-chain duty it triggers
Transport entry per mode — road, sea, air
Exposure limits per country, each naming the act it comes from
Document status revision date and the amendment in force when issued
Fields with no established status say so. This page never states that no restrictions apply — absence from a dataset is not clearance, and a document that treats it as clearance is the most dangerous kind of document in this field.
A digital PDF safety data sheet in the sixteen-section structure of REACH Annex II (Regulation 1907/2006).
Substance identification, hazard classification, physicochemical, toxicological and ecological information, and regulatory references.
Classification read against the harmonised entry in CLP Annex VI where one exists for the substance.
A version number, a compilation date, and the source behind each value that carries one.
Delivery by e-mail. Nothing is shipped.
What this is not
Not a chemical substance, not a sample, not any physical goods.
Not a certification. No official certification scheme for safety data sheets exists in the European Union.
Not legal approval, and not a guarantee of compliance in any jurisdiction.
Not a substitute for your own regulatory assessment, nor for the safety data sheet supplied by the manufacturer or importer of the substance you actually hold.
Not adapted to a specific workplace, process or national annex unless you provide that information.
Where the available evidence does not support a value, the sheet states that the value is not established rather than estimating one. A field with no recorded source is marked as such.
What is in the buyer pack
Everything your compliance officer will ask for, in one file.
The product page as PDF — the record as published, so what you forward matches what you read.
The safety data sheet at your entitlement level — sixteen sections in the order set by REACH Annex II, for this substance, in the language you select.
The CLP label artwork — generated from the same classification as the sheet, so the two cannot disagree.
The specification, and the certificate of analysis where batch data exists.
sources.txt — every citation with the date it was read.
An explicit list of what we could not establish — fields marked unavailable rather than filled with an estimate. This is the honest part of the document and we do not hide it in a footnote.
Your European buyer is going to forward this to somebody who was not on the call. The pack exists so that what they forward is complete, self-explanatory and traceable — rather than four attachments and a sentence beginning “I think this is everything”.
These switch the language of this page. Single substances. Mixtures on enquiry. One document, one language — additional languages are priced separately. Every version, including the Chinese one, is written to EU law — (EC) No 1907/2006 (REACH) Annex II and (EU) 2020/878 — and translated from it. The Chinese version is a reference translation, not a legally valid document for the Chinese market: an SDS for China must be compiled separately to GB/T 16483 and GB/T 17519.
3D model Benomyl, CAS 17804-35-2, molecular formula C14H18N4O3, molar mass 290.32 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 17804-35-2
📊Physicochemical properties
Quick Reference
Formula:C14H18N4O3
MW:290.32 g/mol
CAS:17804-35-2
Appearance:White crystalline solid [Note: Decomposes without melting above 572 °F].
Odour:Faint, acrid odor.
🔬 Advanced Properties
Chemical Identifiers
SMILES:CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC
Last updated: 2026-08-25
📐Physical & Chemical Properties (DB)
5 fields MolGod Score: No source
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
applies to: Molecular formula · Molecular weight · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey
Wang Y, Zhang N, Wu A et al.. (2023). "Effect of benomyl-mediated mycorrhizal association on the salinity tolerance of male and monoecious mulberry clones.". Plant physiology and biochemistry : PPB. h
Biermann AR, Hogan DA. (2022). "Transcriptional Response of Candida auris to the Mrr1 Inducers Methylglyoxal and Benomyl.". mSphere. https://doi.org/10.1128/msphere.00124-22
MOLECULE
Per-CAS bibliography (live from 13+ databases)
Sources: db:pubmed (4) · db:crossref (1)
db:pubmed
Wang Y, Zhang N, Wu A et al.. (2023). "Effect of benomyl-mediated mycorrhizal association on the salinity tolerance of male and monoecious mulberry clones.". Plant physiology and biochemistry : PPB. https://doi.org/10.1016/j.plaphy.2022.12.027 →
db:pubmed
Biermann AR, Hogan DA. (2022). "Transcriptional Response of Candida auris to the Mrr1 Inducers Methylglyoxal and Benomyl.". mSphere. https://doi.org/10.1128/msphere.00124-22 →
db:pubmed
Von Burg R. (1993). "Benomyl.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.2550130514 →
db:pubmed
Willhite CC. (1983). "Benomyl.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.2550030509 →
Regulatory status of the substance
This substance is subject to regulatory requirements: hazardous waste management (BDO — national rule, Poland). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.
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: Predicted (calculated by nmrshiftdb2, not measured) — inferred: the source file carries no deposited measurement Basis: the file returned by the NMRShiftDB search-or-predict service is a JCAMP-DX LINK block with spectrometer frequency 0, and its values match no deposited NMRShiftDB spectrum of this compound on record at MolGod.
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▶ Click to load spectrum
🔗 Source
About the downloads (Type of data: Predicted (calculated by nmrshiftdb2, not measured) — inferred: the source file carries no deposited measurement) 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)
Loading MS — Mass spectrometry (EI 70eV)…
🔎 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
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❓ Frequently asked questions (3)
What is Benomyl?
Benomyl (CAS 17804-35-2) is a chemical compound with the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol.
Helpful?
What is the CAS number of Benomyl?
The CAS number for Benomyl is 17804-35-2.
Helpful?
What is the chemical formula of Benomyl?
The molecular formula of Benomyl is C14H18N4O3.
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
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).
H360FD — May damage fertility. May damage the unborn child
H335 — May cause respiratory irritation
H315 — Causes skin irritation
H317 — May cause an allergic skin reaction
H400 — Very toxic to aquatic life
H410 — Very toxic to aquatic life with long lasting effects
🛡 Precautionary statements (P)
P203 — Obtain, read and follow all safety instructions before use
P273 — Avoid release to the environment
✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 613-049-00-3.
Reference (Chicago): European Chemicals Agency. "benomyl (ISO); methyl 1-(butylcarbamoyl)benzimidazol-2-ylcarbamate, Index No. 613-049-00-3." 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.
Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.
☢️ Toxicological data (IARC + EPA CTX)
🧬 IARC Carcinogen Classification
IARC classification:
No individual IARC entry for this CAS
No separate IARC monograph in the checked lists — this is NOT confirmation of a lack of carcinogenicity. Check the CLP/GHS classification (CMR / GHS section).
Wang Y, Zhang N, Wu A et al.. (2023). "Effect of benomyl-mediated mycorrhizal association on the salinity tolerance of male and monoecious mulberry clones.". Plant physiology and biochemistry : PPB. https://doi.org/10.1016/j.plaphy.2022.12.027 [DOI]
Biermann AR, Hogan DA. (2022). "Transcriptional Response of Candida auris to the Mrr1 Inducers Methylglyoxal and Benomyl.". mSphere. https://doi.org/10.1128/msphere.00124-22 [DOI]
Von Burg R. (1993). "Benomyl.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.2550130514 [DOI]
Willhite CC. (1983). "Benomyl.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.2550030509 [DOI]
International Agency for Research on Cancer (IARC). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans." Lyon: IARC. 🔗
U.S. EPA. 2024. "ECOTOX Knowledgebase." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2024. "Chemical Safety Assessment." European Chemicals Agency. 🔗
U.S. National Toxicology Program. 2024. Report on Carcinogens. 15th ed. Research Triangle Park, NC: National Institute of Environmental Health Sciences. 🔗
GESTIS. 2024. "GESTIS Substance Database." Institute for Occupational Safety and Health of the German Social Accident Insurance (DGUV). 🔗
U.S. EPA. 2024. "CompTox Chemicals Dashboard." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2023. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP), Annex VI — Harmonised Classification." European Chemicals Agency. 🔗
Leist, Marcel, et al. 2014. "Consensus Report on the Future of Animal-Free Systemic Toxicity Testing." ALTEX 31 (3): 341–356. [DOI]
Hartung, Thomas. 2009. "Toxicology for the Twenty-First Century." Nature 460 (7252): 208–212. [DOI]
Lenga, Robert E., ed. 2008. The Sigma-Aldrich Library of Chemical Safety Data. 2nd ed. Milwaukee: Sigma-Aldrich.
🚨 Emergency procedure — chemical spillHealth hazard
CAS 17804-35-2GHS:H340H360FDH335H315H317H400H410💨 Ventilation
🥽 PPE — Personal protective equipment
Goggles:Yes
Suit:lab coat
Respirator:FFP2 (P2 — particles/aerosol) — EN 149:2001+A1:2009
📦 Small spill (<1L) — absorbent: inert mineral (vermiculite)
⚠️ GENERIC procedure derived from the GHS classification (no curated data for this CAS). Always follow the supplier's current Safety Data Sheet (SDS).
1. Minimize exposure — restrict access by unauthorized persons.
2. Full PPE + respiratory protection; no dust/vapor generation.
3. Sealed, labeled container.
4. Wash the area with water; treat residues and absorbent as hazardous waste.
Additional properties from GHS:
• irritant — avoid skin/eye contact and dust inhalation
• hazardous to the environment — prevent entry into drains, soil and water
🛢️ Large spill (>1L) ⚠️ Hazardous material
1. Evacuate; entry only in full PPE with respiratory protection.
2. Contain; avoid dispersal; follow the site procedure for CMR/STOT substances.
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: High; Soil: Medium; ❌ 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)Irritant
🧤 Gloves
Standard nitrile >0.1 mm EN 374-1 typ C
Standard protection against dermal irritation
👁️ Safety Glasses / Goggles
EN 166 D
Protection against solid particles and droplets; basic category
🥼 Lab Coat / Coverall
Standard cotton lab coat EN 13688
Standard buttoned long sleeve
💨 Ventilation
4 ACH(air changes/hour) General laboratory ventilation
4 ACH minimum for open operations; fume hood for concentrated dusts
📚 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 17804-35-2.
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)
❓ADR transport (international agreement)to be verified
How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2025 (Table A) and in section 14 of the safety data sheet (SDS).
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)required
How to comply: Substance subject to a REACH Annex XVII restriction (entry 28–30): CMR category 1A/1B — not for supply to the general public (professional users only). Check the conditions for placing on the market/use and the note in SDS section 15.
Legal basis: Regulation (EC) No 1907/2006 (REACH) Annex XVII — restrictions on manufacture, placing on the market and use
⚠️ REACH Annex XVII (entry 28–30): CMR category 1A/1B — not for supply to the general public (professional users only).
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: 17804-35-2 ·
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).
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📐 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
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🧪 Solubility and solvent compatibility
Molecule
Benomyl
Formula
C14H18N4O3
logP (XLogP3)
2.10
Mass (g/mol)
290.32
Polarity
Hydrophobic (non-polar)
⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.
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 = 8..
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 17804-35-2 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 Hansen parameters for this substance fall outside the range of the method.
At least one of the δD/δP/δH parameters fell outside the domain of validity of the group contribution method (Hoftyzer–Van Krevelen), so the position of the molecule in Hansen space is unknown. The distance Ra is measured FROM THAT POINT — it cannot be calculated without knowing the point. The sphere and the distance table have been omitted rather than filled with numbers that have nothing behind them. Where a solubility measurement exists, it is shown in the table below.
Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) Target molecule: δD=outside the method's range,
δP=outside the method's range,
δH=outside the method's range8
Gold nanoparticles and carboxylated carbon nanotubes co-functionalized black phosphorene for ultrasensitive electrochemical detection of benomyl residues
📊 Automatically extracted topics from the abstracts of 17 publications for CAS 17804-35-2.
Algorithm: TF-IDF (Salton & Buckley 1988) — term frequency × inverse document frequency.
📊 Citation graph for CAS 17804-35-2.
Each node = a research paper; an A→B edge = paper A cites B. Data from OpenAlex (Priem 2022).
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Read against the harmonised entry where one exists, with the index number stated. Self-classification is shown separately and labelled.
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benomyl (ISO) — CAS 17804-35-2, Annex VI index 613-049-00-3. Below: what the regulatory file for this substance must contain and where such files usually fail.
benomyl (CAS 17804-35-2) at a glance
Substance – benomyl
CAS number – 17804-35-2
EC number – 241-775-7
CLP Annex VI index number – 613-049-00-3
Also known as – methyl 1-(butylcarbamoyl)benzimidazol-2-ylcarbamate
Hazard statements – H340 (may cause genetic defects); H360FD (may damage fertility and the unborn child); H335 (may cause respiratory irritation); H315 (causes skin irritation); H317 (may cause an allergic skin reaction); H400 (very toxic to aquatic life)
CMR classification – yes, classified as carcinogenic, mutagenic or toxic for reproduction
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.
Which GHS pictograms apply to benomyl (ISO)?
The label for benomyl carries GHS07 (exclamation mark), GHS08 (health hazard), GHS09 (environment), with the signal word Danger. These are not chosen by the supplier: CLP Annex VI states them for CAS 17804-35-2, 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 is the CLP classification of benomyl (ISO)?
The harmonised classification for CAS 17804-35-2 carries 7 hazard statements: H340, H360FD, H335, H315, H317, H400, H410. In plain terms this means may cause genetic defects; may damage fertility and the unborn child; may cause respiratory irritation; causes skin irritation. 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.
Documentation demand on the EU market
CAS 17804-35-2 has a recorded presence on the European trading market, which means documentation for it is requested routinely rather than exceptionally. Substances that move in commerce attract repeat scrutiny: the same sheet is read by successive customers, carriers and authorities, and a defect that survives the first reading rarely survives the tenth.
What must the label for benomyl (ISO) contain?
The supply label for benomyl (ISO) 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 H340, H360FD, H335… 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.
What Annex VI notes and concentration limits apply to benomyl (ISO)?
The register also records M = 10 for this entry. Specific concentration limits, M-factors and acute toxicity estimates override the generic cut-off values, so a mixture calculation that ignores them will classify the mixture wrongly in both directions.
What is the EC number for benomyl (ISO)?
Alongside CAS 17804-35-2, this substance carries EC number 241-775-7 and Annex VI index 613-049-00-3. 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.
Accidental release and containment
Emergency procedures for benomyl are designed for immediate action during an incident, with section 6 focusing on efficiency: outlining what should be evacuated, what materials are appropriate for containment, and which substances must not be used in the process.
First-aid content and why it is read first
First-aid content for CAS 17804-35-2 has to be actionable by a person who is not a chemist and is reading under pressure. Section 4 also carries notes for the attending physician, which is where the classification becomes clinically relevant.
Other names for this substance
The same substance appears in trade and in the literature under several names: methyl 1-(butylcarbamoyl)benzimidazol-2-ylcarbamate. 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 17804-35-2 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.
Identifiers that must agree
Identity verification must be conducted prior to hazard assessment. If discrepancies exist between the label, safety data sheet, and certificate regarding the CAS 17804-35-2 number or if the index 613-049-00-3 refers to a location where the name does not match, a reviewer will lose trust in all three documents simultaneously, despite their internal consistency. This is because inconsistencies among these key documentation elements undermine their reliability as a unified source of information.
How is benomyl (ISO) classified for road, sea and air transport?
The transport classification for benomyl falls under section 14 and varies depending on the mode of transport: ADR for road, IMDG for sea, and IATA for air. A document that prints all three classifications without specifying which one applies places the responsibility on the shipper to select the correct one, and it is the shipper who faces penalties for making an incorrect choice.
Why a correct sheet stops being correct
Classification under CLP moves with each Adaptation to Technical Progress. A sheet for CAS 17804-35-2 written before the amendment that touched its entry keeps stating a classification the register no longer holds. Nothing in the document announces this — it reads exactly as it did on the day it was issued, which is precisely why revision dates are checked before content.
Is benomyl (ISO) classified as a CMR substance?
CAS 17804-35-2 is classified as a CMR substance (H340, H360FD). That status changes the obligations attached to every shipment: workplace exposure documentation, restrictions on supply to the general public, and substitution pressure from downstream users who must justify continued use. A safety data sheet for a CMR substance is read more closely than any other, because the classification itself invites scrutiny.
What concentration limits apply to benomyl (ISO)?
M-factor on record: 10. The M-factor multiplies the contribution of this substance in the aquatic hazard calculation for a mixture, which is where it is most often overlooked.
Where is regulatory status recorded for benomyl (ISO)?
Section 15 records regulatory status for benomyl: whether it appears on the candidate list, whether it is subject to authorisation or restriction, and any national provisions. Downstream users ask this question routinely, and a sheet that answers it saves an exchange of emails per customer.
Questions about documentation for benomyl
In which language must the sheet be supplied?
In an official language of each Member State where benomyl 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 benomyl 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 benomyl?
CAS 17804-35-2. In CLP Annex VI the same substance carries index number 613-049-00-3, and both identifiers should appear in the documentation.
MolGod.org issues documentation and does not sell, supply or ship chemical substances. CAS 17804-35-2 identifies the subject of this document.
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📄 Certificates of Analysis (CoA)CAS 17804-35-2none
No certificates for this product in the database.
📚 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
📜 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
Wang Y, Zhang N, Wu A et al.. (2023). "Effect of benomyl-mediated mycorrhizal association on the salinity tolerance of male and monoecious mulberry clones.". Plant physiology and biochemistry : PPB. https://doi.org/10.1016/j.plaphy.2022.12.027
Biermann AR, Hogan DA. (2022). "Transcriptional Response of Candida auris to the Mrr1 Inducers Methylglyoxal and Benomyl.". mSphere. https://doi.org/10.1128/msphere.00124-22
(2012). "Benomyl 17804‐35‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp02457.pub2
Von Burg R. (1993). "Benomyl.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.2550130514
Willhite CC. (1983). "Benomyl.". Journal of applied toxicology : JAT. https://doi.org/10.1002/jat.2550030509
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.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
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.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.
Crystallographic data for 17804-35-2 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 the Cambridge Structural Database (CSD)?
The CSD (Cambridge Structural Database) is a commercial CCDC database with 1.3 million organic and metal-organic structures — the gold standard of crystallography. Every structure has a unique refcode (e.g. ACSALA01 = aspirin Form I). Access requires a licence (~USD 5,775/year academic). WebCSD (searching individual structures) and Mercury (visualisation) are free.
How are polymorphic forms of a compound distinguished by PXRD?
Different polymorphic forms have different unit cell parameters, and therefore different 2θ peak positions. Just 3–5 characteristic peaks are enough to identify a form unambiguously. For example, aspirin Form I has a strong peak at 15.52°, Form II at 10.36°. The method is used as standard in the pharmaceutical industry (USP <941>, PhEur 2.9.33).
What is the R-factor in crystallography?
The R-factor (residual factor) measures the agreement of a structural model with experimental data: R = Σ|Fo-Fc|/ΣFo. The lower it is, the better the quality of the structure. Values < 0.05 = high quality (the five per cent rule). Values > 0.10 suggest problems with the model or with the data. The R-factor is a standard quality criterion in the CSD and COD databases.
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) 78 items
All scientific sources cited in the accordions above for CAS 17804-35-2. Format: Chicago Manual of Style 17th ed., Author-Date system.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 17804-35-2. 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 17804-35-2. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=17804-35-2.
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/.
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.
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. https://picscheme.org/en/publications.
