α-chlorotoluene (CAS 100-44-7) — Safety Data Sheet
Safety data sheet documentation for α-chlorotoluene (CAS 100-44-7), compiled to REACH Annex II with classification read against the harmonised entry in CLP Annex VI (H350, H331, H302, H335). 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.
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
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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.
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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.
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Modèle 3D Benzyl Chloride, CAS 100-44-7, formule brute C7H7Cl, masse molaire 126.58 g/mol
Données transcrites à partir de registres réglementaires et de la littérature spécialisée, avec indication de la source et de l'édition. Elles ne remplacent pas la fiche de données de sécurité du fournisseur. Les champs sans source enregistrée sont signalés comme tels.
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗
dotyczy: Formule brute · Masse moléculaire · LogP (lipophilie) · Nom IUPAC · SMILES · InChIKey
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗
dotyczy: Point de fusion
Maria M. Palaiologou, Ioanna E. Molinou. (1995). "Excess Volumes of Ethyl Acetate + Toluene, + o-Chlorotoluene, and + p-Chlorotoluene from 283.15 to 303.15 K". Journal of Chemical & Engineering Data.
B. Busa Goud, P. Venkatesu, M. V. Prabhakara Rao. (1995). "Excess Volumes of 1,1,2,2-Tetrachloroethane or Tetrachloroethene + 2-Chlorotoluene, + 3-Chlorotoluene, and + 4-Chlorotoluene at 303.15 and 31
MOLECULE
Bibliographie par CAS (en direct depuis 13+ bases de données)
Sources : db:crossref (2)
db:crossref
Maria M. Palaiologou, Ioanna E. Molinou. (1995). "Excess Volumes of Ethyl Acetate + Toluene, + o-Chlorotoluene, and + p-Chlorotoluene from 283.15 to 303.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00020a031 →
db:crossref
B. Busa Goud, P. Venkatesu, M. V. Prabhakara Rao. (1995). "Excess Volumes of 1,1,2,2-Tetrachloroethane or Tetrachloroethene + 2-Chlorotoluene, + 3-Chlorotoluene, and + 4-Chlorotoluene at 303.15 and 313.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00022a013 →
Statut réglementaire de la substance
Cette substance est soumise à des exigences réglementaires : gestion des déchets dangereux (BDO). Détails dans la section « Statut réglementaire (REACH/ECHA/CLP) » et sur la FDS. Information réglementaire — ne restreint pas l'achat dans la boutique.
🧮 Calculateur stœchiométrique
🧪 Données chimiques
Numéro CAS
100-44-7
Formule brute
C7H7Cl
Masse molaire
126.58 g/mol
Nom IUPAC (EN)
chloromethylbenzene
SMILES
C1=CC=C(C=C1)CCl
InChIKey
KCXMKQUNVWSEMD-UHFFFAOYSA-N
📡 Data sources
The data in this widget comes from the following verified scientific sources:
PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
NIST WebBook — National Institute of Standards and Technology, USA
Data is cached locally for speed — the widget also works offline.
⚗️ Physicochemical properties
Temp. wrzenia
178.9
Temp. topnienia
-39.2
Density
1.1
Source: PubChem, NIST WebBook. Last updated: 2026-08-25
★★☆☆☆CROSSREF🔓 LIBRE❓ non vérifiéAnonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s004.lien[consulté: 2026-09-25]CC0 (metadata)
★★☆☆☆CROSSREF🔓 LIBRE❓ non vérifiéAnonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s002.lien[consulté: 2026-09-25]CC0 (metadata)
★★☆☆☆CROSSREF🔓 LIBRE❓ non vérifiéAnonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s003.lien[consulté: 2026-09-25]CC0 (metadata)
★★☆☆☆CROSSREF🔓 LIBRE❓ non vérifiéAnonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s001.lien[consulté: 2026-09-25]CC0 (metadata)
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. ↗
📊Bases de données de spectres spectroscopiques — données inline9 sources
Les spectres sont récupérés à la demande depuis 9 sources. Chaque spectre est enregistré dans notre base — la prochaine ouverture = zéro requête vers l'API externe. Téléchargez JCAMP-DX / CSV / PNG pour chaque spectre sans avoir à chercher.
Les données sont récupérées une seule fois (analyseur JCAMP-DX) et enregistrées dans la base locale de l'extension. Aucun téléchargement en double, aucune requête NIST lors des ouvertures suivantes. Licences respectées (seuls un lien profond et notre propre visualisation sont publiés).
Données récupérées en direct depuis plusieurs sources (priority-chain). JCAMP-DX / CSV / PNG disponibles au téléchargement sous chaque spectre.
IR — infrarouge à transformée de Fourier
Chargement de IR — infrarouge à transformée de Fourier…
MS — spectrométrie de masse (EI 70eV)
Chargement de MS — spectrométrie de masse (EI 70eV)…
🧮 Comparaison DFT vs expérience (IR)
Superposition du spectre IR expérimental sur le spectre calculé théoriquement par la méthode B3LYP/6-31G* (facteur d'échelle 0.9614, Scott & Radom 1996).
Becke, Axel D. 1993. "Density-Functional Thermochemistry. III. The Role of Exact Exchange." Journal of Chemical Physics 98 (7): 5648–5652. Définition de la fonctionnelle B3LYP.
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. Facteurs d'échelle pour la DFT (p. ex. 0.9614 pour 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. Mise à jour de Scott & Radom — facteurs d'échelle pour des fonctionnelles DFT plus récentes.
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. Corrélation LYP — complément à Becke 1993 pour 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. Définition de la base 6-31G* (split-valence + polarisation).
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 pour les valeurs théoriques — lien de secours dans le widget.
Cramer, Christopher J. 2004. "Essentials of Computational Chemistry: Theories and Models." 2nd ed. Chichester: Wiley. Manuel des méthodes DFT et du calcul des fréquences de vibration.
Jensen, Frank. 2017. "Introduction to Computational Chemistry." 3rd ed. Chichester: Wiley. Chimie computationnelle moderne — jeux de bases et méthodes pour les spectres vibrationnels.
Foresman, James B., and Æleen Frisch. 2015. "Exploring Chemistry with Electronic Structure Methods." 3rd ed. Wallingford, CT: Gaussian, Inc. Guide pratique Gaussian — IR + Raman + NMR par DFT.
🎓 Guide d'interprétation des spectres (pour étudiants)
An explanation of every band in the spectrum — why it appears where it does, and what it shows about the structure.
IR (infrarouge) (6 pics)
Widmo IR (infrarouge) zawiera 6 zidentyfikowanych strukturalnie pasm (z 10 wykrytych łącznie: 4 poza rozpoznawanymi zakresami). Poniższa analiza tłumaczy, co każde z nich znaczy strukturalnie i dlaczego pojawia się w danym zakresie.
C–H stretch (=C–H, aromatic)CH_arom● high
La bande "C–H stretch (=C–H, aromatic)" apparaît dans les cas suivants : 3,042.0 cm⁻¹ (faible (w)), 3,082.0 cm⁻¹ (faible (w)). C–H sur cycle aromatique (sp²) — toujours au-dessus de 3000 cm⁻¹, contrairement aux C–H alkyle.
C–H bend (CH3, CH2 — methyl/methylene)CH3/CH2● high
La bande "C–H bend (CH3, CH2 — methyl/methylene)" apparaît dans les cas suivants : 1,450.0 cm⁻¹ (faible (w)). Il s'agit de l'élongation des liaisons C–H aliphatiques sp³. Présente dans pratiquement tout composé organique doté d'une chaîne alkyle.
C–H out-of-plane bend (aromatic substitution pattern)aromatic_sub● medium
La bande "C–H out-of-plane bend (aromatic substitution pattern)" apparaît dans les cas suivants : 698.0 cm⁻¹ (forte (s)), 762.0 cm⁻¹ (faible (w)), 810.0 cm⁻¹ (faible (w)). Le groupe fonctionnel est identifié sur la base de sa plage caractéristique (Pavia/Silverstein) — le mécanisme physique précis dépend des plus proches voisins chimiques.
📚 Bibliographie (Chicago)
Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. Un manuel d'exercices pour étudiants (compagnon du guide d'interprétation).
Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. Un classique de l'interprétation narrative des spectres — explique "pourquoi le pic est ici".
Crews, Phillip, Jaime Rodríguez, and Marcel Jaspars. 2009. "Organic Structure Analysis." 2nd ed. New York: Oxford University Press. Un flux de travail pour l'interprétation structurale multiparamétrique.
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Mécanismes de fragmentation MS — réarrangement de McLafferty, 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. Un guide didactique ouvert sur IR/NMR/MS/UV — idéal pour expliquer les groupes fonctionnels.
Hesse, Manfred, Herbert Meier, and Bernd Zeeh. 2007. "Spektroskopische Methoden in der organischen Chemie." 8th ed. Stuttgart: Thieme. Le manuel de référence allemand sur l'interprétation des spectres.
Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. Un cahier d'exercices avec des explications interprétatives intégrées.
Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. Un manuel complet sur l'interprétation des spectres IR/NMR/MS/UV.
🔎 Recherche par spectre (JCAMP-DX)
Téléversez un fichier JCAMP-DX (.jdx, .dx, .jcm) — le système calculera la similarité cosinus par rapport à tous les spectres de la base de données et affichera les TOP 10 correspondances.
📚 Bibliographie (Chicago)
McLafferty, Fred W., ed. 2018. Wiley Registry of Mass Spectral Data. 11th ed. Hoboken, NJ: Wiley. Une bibliothèque MS de référence (~775k spectres).
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. L'algorithme cosine + dot-product de 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. La spécification JCAMP-DX (étendue à 5.01 pour NMR/MS).
McLafferty, Fred W., and František Tureček. 1993. "Interpretation of Mass Spectra." 4th ed. Mill Valley, CA: University Science Books. Appariement par similarité cosinus et fragmentation MS — le fondement de l'algorithme de recherche.
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 — normes de niveau de confiance pour l'appariement spectral.
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. L'algorithme AMDIS — déconvolution + 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. Entrées encyclopédiques sur la recherche en bibliothèque spectrale.
Smith, Brian C. 2011. "Fundamentals of Fourier Transform Infrared Spectroscopy." 2nd ed. Boca Raton, FL: CRC Press. FT-IR et le format JCAMP-DX pour les spectres de transmission.
Larkin, Peter. 2017. "Infrared and Raman Spectroscopy: Principles and Spectral Interpretation." 2nd ed. Amsterdam: Elsevier. Principes de l'appariement en bibliothèque IR/Raman et du prétraitement des pics.
Propriétés structurelles
Chargement des données structurelles...
❓ Questions fréquentes (3)
What is 100-44-7?
100-44-7 (CAS 100-44-7) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile ?
What is the CAS number of 100-44-7?
The CAS number for 100-44-7 is 100-44-7. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile ?
How should 100-44-7 be stored?
100-44-7 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.
Utile ?
➕ Proposer une question
Télécharger les fichiers de structure
Fichiers de structure moléculaire issus de la base PubChem (NIH). Compatibles avec les logiciels : Avogadro, PyMOL, Jmol, 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)
📚 Bibliographie (8 sources faisant autorité)
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
Avis sur les limitations des données. Les informations de sécurité figurant sur cette page sont fournies à titre indicatif et ne remplacent pas une fiche de données de sécurité (SDS) complète. Avant d'utiliser le produit, consultez la fiche de données de sécurité actuelle du fabricant ainsi que les directives GHS/CLP. La classification CLP s'applique à la substance pure en vrac, et non aux préparations commerciales.
🧪GHS05Corrosif☠GHS06Toxique❗GHS07Irritant / nocif🫁GHS08Danger pour la santé
🚨 Mentions de danger (H)
H350 — Peut provoquer le cancer.
H331 — Toxique par inhalation.
H302 — Nocif en cas d'ingestion.
H335 — Peut irriter les voies respiratoires.
H373 — Risque présumé d'effets graves pour les organes à la suite d'expositions répétées ou d'une exposition prolongée.
H315 — Provoque une irritation cutanée.
H318 — Provoque des lésions oculaires graves.
🛡 Conseils de prudence (P)
P203 — Se procurer, lire et suivre toutes les instructions de sécurité avant l’utilisation.
✓ Classification harmonisée conformément à l'annexe VI du règlement CLP (CE) 1272/2008 (classification officielle, contraignante). Numéro d'index : 602-037-00-3.
Référence (Chicago) : European Chemicals Agency. "α-chlorotoluene; benzyl chloride, Index No. 602-037-00-3." 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.
Traductions : Règlement CLP (CE) 1272/2008, Annexe III et IV. Données : PubChem/NLM.
☢️ Données toxicologiques (IARC + EPA CTX)
🧬 Classification de cancérogénicité IARC
Classification IARC :
⚠️ Aucune entrée IARC individuelle pour ce CAS
UWAGA: substancja sklasyfikowana jako rakotwórcza wg ECHA CLP (Carc. 1B, H350) — patrz sekcja CMR poniżej. Brak monografii IARC nie oznacza braku rakotwórczości.
Maria M. Palaiologou, Ioanna E. Molinou. (1995). "Excess Volumes of Ethyl Acetate + Toluene, + o-Chlorotoluene, and + p-Chlorotoluene from 283.15 to 303.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00020a031 [DOI]
B. Busa Goud, P. Venkatesu, M. V. Prabhakara Rao. (1995). "Excess Volumes of 1,1,2,2-Tetrachloroethane or Tetrachloroethene + 2-Chlorotoluene, + 3-Chlorotoluene, and + 4-Chlorotoluene at 303.15 and 313.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00022a013 [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.
Slikker, William Jr., et al. 2004. "Dose-Dependent Terminal and Tissue Residues After Chronic Exposure." Toxicological Sciences 81 (2): 253–279. [DOI]
Calabrese, Edward J., and Linda A. Baldwin. 2003. "Toxicology Rethinks Its Central Belief." Nature 421 (6924): 691–692. [DOI]
Hodge, Harold C., and J. Harvey Sterner. 1949. "Tabulation of Toxicity Classes." American Industrial Hygiene Association Quarterly 10 (4): 93–96. [DOI]
🚨 Procédure d'urgence — déversement de produits chimiquesToxique
CAS 100-44-7GHS:H350H331H302H335H373H315H318⚠️ ÉVACUATION (10m)💨 Ventilation
🥽 EPI — Équipement de protection individuelle
Lunettes de protection:Oui
Combinaison:blouse de laboratoire
Protection respiratoire:filtre type A2-P3 (vapeurs organiques + particules) — EN 14387:2004+A1:2008
📦 Petit déversement (<1L) — absorbant : minéral inerte / aspirateur à filtre HEPA (pour poussières)
⚠️ Procédure GÉNÉRIQUE dérivée de la classification GHS (aucune donnée curée pour ce CAS). Utilisez toujours la fiche de données de sécurité (FDS) actuelle du fournisseur.
1. Restreindre l'accès des personnes ; ventiler.
2. EPI résistant + protection des voies respiratoires (poussière : demi-masque P2/P3 ; vapeurs : selon FDS).
3. Ramasser mécaniquement dans un récipient étanche et étiqueté ; minimiser la formation de poussière/vapeur.
4. Lavez la zone à l'eau ; traitez les résidus et l'absorbant comme un déchet dangereux.
Propriétés supplémentaires issues du GHS :
• effet sur la santé (CMR / STOT / aspiration) — minimiser l'exposition
• irritant — éviter le contact avec la peau/les yeux et l'inhalation de poussière
🛢️ Grand déversement (>1L) ⚠️ Matière dangereuse
1. Évacuer ; accès uniquement en EPI complet avec protection des voies respiratoires.
2. Endiguer ; éviter de soulever la poussière et de disperser la substance.
3. Collectez mécaniquement dans un conteneur UN étiqueté ; remettez à une entreprise agréée (BDO).
4. Signaler l'incident conformément à la procédure HSE ; en cas de rejet dans l'environnement, notifier le WIOŚ.
🩹 Premiers secours
🧴 Peau
1. Retirez les vêtements contaminés.
2. Rincez la peau abondamment à l'eau pendant ≥15 min.
3. La substance peut être absorbée par la peau — surveillez les symptômes / médecin.
👁️ Yeux
1. Rincez à l'eau ≥15 min, paupières écartées ; retirez les lentilles de contact.
2. Ophtalmologiste en cas d'irritation persistante.
🫁 Inhalation
1. Transportez à l'air frais, position confortable.
2. En cas de difficulté respiratoire — oxygène / médecin.
🍽️ Ingestion
1. Rincer la bouche à l'eau ; NE PAS faire vomir.
2. Centre antipoison : +48 42 631 47 24.
🌍 Environnement :
Eau : Moyenne; Sol : Faible; ❌ Ne pas rejeter dans les égouts; Code déchet : 16 05 06*
European Chemicals Agency (ECHA). 2020. Guidance on the Compilation of Safety Data Sheets — Section 6: Accidental Release Measures. ECHA.
[lien ↗]
European Parliament and Council. 2008. Regulation (EC) No 1272/2008 (CLP) — Hazard classes and H-statements. Official Journal of the European Union L 353.
[lien ↗]
National Institute for Occupational Safety and Health (NIOSH). 2023. Pocket Guide to Chemical Hazards — NIOSH Pocket Guide to Chemical Hazards. CDC.
[lien ↗]
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.
[lien ↗]
National Fire Protection Association. 2018. NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents. NFPA.
[lien ↗]
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.
[lien ↗]
U.S. National Institute for Occupational Safety and Health. 2024. NIOSH Pocket Guide to Chemical Hazards. Centers for Disease Control and Prevention.
[lien ↗]
European Chemicals Agency. 2020. Guidance on the Compilation of Safety Data Sheets (SDS), Version 3.1. ECHA.
[lien ↗]
Sources : Classification GHS/CLP (PubChem/FDS) — solution de repli générique · ECHA Guidance on SDS (sect. 6) · NIOSH Pocket Guide.
Données indicatives — en cas d'urgence, suivez toujours les instructions du fournisseur + la réglementation locale en matière de santé et sécurité au travail (SST).
☠️ Guide visuel des EPI (équipements de protection individuelle)Toxique
🧤 Gants
Nitrile double (double-glove) >0.2 mm (chaque couche) EN 374-1 typ B
Remplacement toutes les 30 min ou immédiatement après contact
👁️ Lunettes de sécurité / Lunettes-masque
EN 166 B
Protection latérale complète ; lunettes de protection étanches (sealed) pour les poussières toxiques
🥼 Blouse / combinaison
Blouse de laboratoire boutonnée intégrale + manchettes jetables EN 13688
Tyvek jetable pour substances cytotoxiques/CMR
💨 Ventilation
10 ACH(air changes/hour) Sorbonne de laboratoire + surveillance OEL
Concentration dans l'air < OEL (NDS) selon Dz.U. 2024 pos. 1017
😷 Masque respiratoire requis
Demi-masque P2 (aérosols fins) ou P3 (>10× OEL) ; masque complet avec filtre A1B1E1K1-P3 pour vapeurs organiques toxiques
📚 Références scientifiques (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 des gants résistants aux produits chimiques type A/B/C ; tests de perméation JKLPT
European Committee for Standardization (CEN). 2001. EN 166:2001 — Personal eye-protection — Specifications. CEN, Brussels. EN 166:2001. [link ↗] — Marquages : B = énergie d'impact moyenne, T = températures extrêmes, 9 = métaux fondus et solides
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) et Type 4 (spray-tight) — protection contre les produits chimiques liquides
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 ↗] — Guide pratique de sélection des CPC par substance et scénario d'exposition
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 ↗] — L'employeur doit fournir des EPI + une formation + une évaluation des risques documentée par écrit
📋 Conformité réglementaire (liste de contrôle de conformité)Toxique2 requis7 éléments
ℹ️ Liste de contrôle des obligations réglementaires pour CAS 100-44-7.
Statut basé sur : ADR 2025 (Tableau A), REACH Annexe XVII, CLP Annexe VI (classification harmonisée), hazard class de m14-spill DB, SVHC, GIS et VLEP PL. Principe : absence de données = absence d'affirmation (NOUS ne déclarons pas « absence de restrictions » sans fondement).
✅FDS (fiche de données de sécurité) disponiblesatisfait
Comment assurer la conformité : Exigence : FDS à jour conforme au Règl. 1907/2006 (REACH) Annexe II, format à 16 sections.
Base légale : Regulation (EC) 1907/2006 (REACH) Art. 31 + Annex II
Comment assurer la conformité : L'étiquette doit comporter : pictogrammes GHS, mention d'avertissement (Danger/Attention), mentions de danger (H) et conseils de prudence (P), coordonnées du fabricant. Obligatoire depuis 2010 (substances) et 2015 (mélanges). Pour cette substance, une CLASSIFICATION HARMONISÉE s'applique (CLP annexe VI) — voir ci-dessous ; elle prime sur l'auto-classification.
Base légale : Regulation (EC) 1272/2008 (CLP) Art. 17-33 + Annex VI (klasyfikacja zharmonizowana)
Comment assurer la conformité : Aucune donnée ADR dans le jeu de données MOL-GOD pour ce numéro CAS. Ne supposez PAS l'absence de restrictions — avant l'expédition, vérifiez la classification de transport dans l'ADR 2025 (Tableau A) ainsi que dans la section 14 de la fiche de données de sécurité (SDS).
Base légale : Umowa europejska ADR 2025 + Ustawa z 19 sierpnia 2011 r. o przewozie towarów niebezpiecznych
Comment assurer la conformité : Les importateurs/fabricants ≥1 tonne/an doivent enregistrer la substance auprès de l'ECHA (dossier technique + Chemical Safety Report si ≥10 t). Consultez ECHA Annex VI / registered substances list.
Base légale : Regulation (EC) 1907/2006 (REACH) Art. 5-22
Comment assurer la conformité : Statut SVHC non vérifié dans le jeu de données disponible — consulter la liste des substances candidates de l'ECHA à jour ; ne pas présumer l'absence d'entrée.
Base légale : REACH Art. 7(2) + 33 — SVHC notification + communication
▣Annexe XVII REACH (restrictions d'utilisation/commercialisation)requis
Comment assurer la conformité : Substance soumise à restriction REACH Annexe XVII (pos. 28–30) : CMR category 1A/1B — not for supply to the general public (professional users only). Vérifiez les conditions de mise sur le marché/utilisation et le message dans la SDS sec. 15.
Base légale : Regulation (EC) 1907/2006 (REACH) Annex XVII — ograniczenia produkcji/obrotu/stosowania
⚠️ REACH Annexe XVII (entrée 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, étiquetage et emballage des substances + mélanges (mise en œuvre du GHS dans l'UE)
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 — enregistrement, évaluation et autorisation des produits chimiques ; SVHC ; SDS Annexe 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. [link ↗] — VLEP et VLEPc pour ~600 substances chimiques — limites polonaises actuelles d'exposition professionnelle
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 ↗] — Accord international relatif au transport routier des marchandises dangereuses — numéros ONU, classes, emballages
📚 Références scientifiques consolidées — Chicago auteur-date 10 sources
Références collectées dans tous les onglets du Safety Hub. CAS : 100-44-7 ·
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, Réglementations
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.
Pierwsza pomoc, Toksykologia
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. [↗]
Pierwsza pomoc, PPE, Toksykologia
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. [↗]
Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗]
Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗]
Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗]
Utylizacja
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗]
Toksykologia
Les onglets possédant leurs propres références (Emergency, PPE, Storage, Waste) contiennent des entrées bibliographiques supplémentaires au sein de leurs sections respectives.
Collez une série de mesures répétées (CSV ou un nombre par ligne). Le calculateur calculera la moyenne, l'écart-type, l'IC à 95 %, et détectera les valeurs aberrantes (Grubbs + Dixon Q).
Séparateur : virgule, espace, tabulation, nouvelle ligne. Min. 3 mesures.
📅Project Planner — Gestionnaire d'expériences de laboratoireNOUVEAU
Planifiez l'ensemble de votre projet de laboratoire : ajoutez des expériences avec réactifs, réplicats et durée. Vous obtiendrez un diagramme de Gantt, une liste d'achats (avec des liens vers la boutique !), un budget avec une marge de 10 % et une matrice de risques GHS.
💡 Connectez-vous pour enregistrer des projets.
Sans connexion, vous pouvez calculer mais pas enregistrer.
🧪 Solubilité et compatibilité avec les solvants
Molécule
Benzyl Chloride
Formule
C7H7Cl
logP (XLogP3)
2.30
Masse (g/mol)
126.58
Polarité
Hydrophobe (apolaire)
⚠️ Estimation GC (Hoftyzer-Van Krevelen). Aucune donnée HSP de la littérature pour ce CAS — précision ±2 MPa½. À vérifier expérimentalement.
Solvant
Compat.
Ra
Visuel
GC-MS
HPLC
Applications
Références
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..
Théorie de la solubilité (appliquée à la prédiction de la compatibilité) :
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 — Triplet HSP (dD, dP, dH) + formule Ra.
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, solwatochromia.
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 dla dD/dP/dH z SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Ensemble tabulaire complet de 250+ solvants (ε, μ, donicité, nombres accepteurs).
PubChem Compound Database — CAS 100-44-7 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.
Bibliographie complète dans l'accordéon RÉFÉRENCES (en bas de la page) — Chicago Manual of Style 17th ed., Author-Date.
🧮 Calculateur de solubilité
Solubilité :—
logS:—
Méthode :—
⚠️ —
Solubilité vs température
🌐 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.
CAS, EC and molecular formula, resolved across the identifier systems a buyer uses. The count of systems resolved is shown, so you can see how well characterised this substance is rather than assuming.
Data
Every physicochemical value carries the source it came from and the date that source was read. Open any of them.
Classification
Read against the harmonised entry where one exists, with the index number stated. Self-classification is shown separately and labelled.
Regulatory
Inventory, restriction, authorisation and candidate-list status, each stated individually. Where a status is not established, this page says so — it never says no restrictions apply.
Documentation
Which documents exist, at what review level, in which languages, and when each was issued.
Supplier
Who is selling this, and what they have published about themselves.
Nothing on this page is a certification. It is a record you can audit.
Two guarantees, both with their limits stated
The Gap Report Guarantee
If the available evidence cannot support a defensible document for your CAS number and product specification, we will not invent the missing values. You receive a documented gap report and choose: a refund, store credit, or the report on its own.
A visible gap is worth more than a plausible number, because the plausible number is the one that fails when somebody checks it.
The Re-issue Promise
If a signed card is rejected by an authority or by a customer’s compliance officer on one of the points we checked and reported as passed, we re-issue it corrected at no charge and credit the original fee.
This covers the checks we performed and named. It does not cover registration status, tonnage, or your role in the supply chain — those are not ours to hold, and a guarantee that pretended otherwise would be worth nothing.
This page describes the regulatory documentation issued for α-chlorotoluene (CAS 100-44-7). The item supplied is a document, not the substance.
α-chlorotoluene (CAS 100-44-7) at a glance
Substance – α-chlorotoluene
CAS number – 100-44-7
EC number – 202-853-6
CLP Annex VI index number – 602-037-00-3
Also known as – benzyl chloride
Hazard statements – H350 (may cause cancer); H331 (toxic if inhaled); H302 (harmful if swallowed); H335 (may cause respiratory irritation); H373 (may cause damage to organs through prolonged or repeated exposure); H315 (causes skin irritation)
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.
What must the label for α-chlorotoluene contain?
The supply label for α-chlorotoluene 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 H350, H331, H302… 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.
Why a correct sheet stops being correct
Classification under CLP moves with each Adaptation to Technical Progress. A sheet for CAS 100-44-7 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.
Where is regulatory status recorded for α-chlorotoluene?
Section 15 documents the regulatory status for α-chlorotoluene, 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.
In which language must the SDS for α-chlorotoluene be supplied?
The documentation for α-chlorotoluene is limited by its original language. Translation in this context is not an editorial task; hazard statements must use their official wording in each language, as any rephrasing — even if accurate — would result in a document that no longer aligns with the required format. The phrasing is strictly defined and must be reproduced exactly, rather than being interpreted or adapted.
Disposal route and waste classification
Disposal of α-chlorotoluene and its packaging must comply with section 13 requirements. The substance is classified as posing an aquatic hazard, meaning it cannot be discharged into drains. The waste code assigned by the holder should reflect the hazard profile rather than convenience, ensuring proper management in accordance with regulatory guidelines.
Can I import α-chlorotoluene into the EU?
The introduction of α-chlorotoluene 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 602-037-00-3 establishes the classification that Section 2 must reflect accordingly.
What is the CLP classification of α-chlorotoluene?
The harmonised classification for CAS 100-44-7 carries 7 hazard statements: H350, H331, H302, H335, H373, H315, H318. In plain terms this means may cause cancer; toxic if inhaled; harmful if swallowed; may cause respiratory 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.
Is α-chlorotoluene classified as a CMR substance?
CAS 100-44-7 is classified as a CMR substance (H350). 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.
Which GHS pictograms apply to α-chlorotoluene?
The label for α-chlorotoluene carries GHS05 (corrosion), 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 100-44-7, 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.
First-aid content and why it is read first
Section 4 covers first-aid measures for α-chlorotoluene by route of exposure: inhalation, skin, eye and ingestion, each answered separately. Generic advice to ‘seek medical attention’ in all four is the most common defect, and it is the one that matters at the moment somebody needs the sheet.
What do customs check when importing α-chlorotoluene?
When a consignment of α-chlorotoluene is stopped at the border, the document examined first is rarely the invoice. It is section 14 of the safety data sheet and its agreement with the transport papers. A missing packing group, an absent UN number or a proper shipping name that contradicts the classification of CAS 100-44-7 will hold the pallet regardless of how complete the remaining fifteen sections are.
Stability, reactivity and incompatibilities
Incompatibilities for α-chlorotoluene should be detailed under section 10 and must not conflict with the storage instructions provided in section 7. If a document lists a material as incompatible in one section while permitting its use in another, it is no longer considered valid.
How is α-chlorotoluene classified for road, sea and air transport?
Carriers and forwarders handling α-chlorotoluene compare section 14 against the shipping papers before loading. Any disagreement stops the consignment at the point where correcting it is most expensive.
Identifiers that must agree
The CAS 100-44-7 number and index number 602-037-00-3 are not interchangeable or decorative elements; they serve distinct purposes. The index number connects to the harmonised classification system, whereas the CAS number links to chemical literature. A document containing one without the other requires readers to independently reconstruct this relationship, which may lead to errors during reconstruction.
What is the EC number for α-chlorotoluene?
Alongside CAS 100-44-7, this substance carries EC number 202-853-6 and Annex VI index 602-037-00-3. 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.
Questions about documentation for α-chlorotoluene
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 α-chlorotoluene 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 α-chlorotoluene?
CAS 100-44-7. In CLP Annex VI the same substance carries index number 602-037-00-3, and both identifiers should appear in the documentation.
Is α-chlorotoluene a CMR substance?
Yes. The harmonised classification places it among substances classified as carcinogenic, mutagenic or toxic for reproduction, which changes workplace documentation and supply restrictions.
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📚 Références scientifiques (Chicago Author-Date) — cliquez pour développer
Normes de gestion des lots et de certification en laboratoire — 13 sources indépendantes (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. [lien ↗] — 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. [lien ↗] — 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. [lien ↗] — 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. [lien ↗] — Source for batch shelf-life and retest dating
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [lien ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [lien ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [lien ↗]
U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [lien ↗] — 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. [lien ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [lien ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [lien ↗]
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [lien ↗] — 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. [lien ↗] — Excipient-grade CoA standard for non-API ingredients
📜 Brevets (métadonnées publiques)
aucune donnée
Aucune métadonnée de brevet publique n'a été trouvée pour cette substance dans Crossref / OpenAlex pour le moment. Les données seront complétées automatiquement après le rafraîchissement du cache (24h).
📚 Références (Chicago Author-Date) — cliquez pour développer
Anonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s004.
Anonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s002.
Anonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s003.
Anonymous. "Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride.". https://doi.org/10.1021/acselectrochem.5c00094.s001.
Maria M. Palaiologou, Ioanna E. Molinou. (1995). "Excess Volumes of Ethyl Acetate + Toluene, + o-Chlorotoluene, and + p-Chlorotoluene from 283.15 to 303.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00020a031
B. Busa Goud, P. Venkatesu, M. V. Prabhakara Rao. (1995). "Excess Volumes of 1,1,2,2-Tetrachloroethane or Tetrachloroethene + 2-Chlorotoluene, + 3-Chlorotoluene, and + 4-Chlorotoluene at 303.15 and 313.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je00022a013
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.
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📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 78 éléments
Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 100-44-7. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 100-44-7. 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 100-44-7. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=100-44-7.
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.
Główny Inspektorat Ochrony Środowiska (GIOŚ). 2024. "Baza Danych O Odpadach (BDO) — System rejestracji firm utylizacyjnych." Ministerstwo Klimatu i Środowiska. https://bdo.mos.gov.pl/.
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.