ContaminantDB: Benzyl chloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2014-09-11 02:04:34 UTC

Update Date

2026-04-16 20:45:25 UTC

Accession Number

CHEM003636

Identification

Common Name

Benzyl chloride

Class

Small Molecule

Description

Benzyl chloride belongs to the family of Substituted Benzenes. These are aromatic compounds containing a benzene substituted at one or more positions.

Contaminant Sources

Clean Air Act Chemicals
DEA Chemicals
Disinfection Byproducts
HPV EPA Chemicals
IARC Carcinogens Group 2A
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Industrial/Workplace Toxin
Metabolite
Organic Compound
Organochloride
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha-Chlorotoluene	ChEBI
alpha-Chlortoluol	ChEBI
Benzylchlorid	ChEBI
Chlorure de benzyle	ChEBI
Omega-chlorotoluene	ChEBI
a-Chlorotoluene	Generator
Α-chlorotoluene	Generator
a-Chlortoluol	Generator
Α-chlortoluol	Generator
Benzyl chloride, 14C-labeled	HMDB

Chemical Formula

C₇H₇Cl

Average Molecular Mass

126.583 g/mol

Monoisotopic Mass

126.024 g/mol

CAS Registry Number

100-44-7

IUPAC Name

(chloromethyl)benzene

Traditional Name

benzyl chloride

SMILES

ClCC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

KCXMKQUNVWSEMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzyl chlorides. These are organic compounds containing a benzene skeleton substituted with a chloromethyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl halides

Direct Parent

Benzyl chlorides

Alternative Parents

Substituents

Benzyl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzyl chlorides (CHEBI:615597 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.56	ChemAxon
logS	-2.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.92 m³·mol⁻¹	ChemAxon
Polarizability	13.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-47bb06f55920c2d12977	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9300000000-c3afd89818a380776911	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-c16850c6c68fce3df5e9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-47bb06f55920c2d12977	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9300000000-c3afd89818a380776911	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-c16850c6c68fce3df5e9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-8ef8bfeb88ad3a17a4c2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2900000000-79e607dd40bcd3c76d06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-5900000000-7b5d0e7df148f6543c41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-72b99508ef9ad7785de5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-1e23c9d141babbfed70e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-5900000000-04ead0ed95dd1c13e806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002r-9400000000-6ebfc4036fb58624c731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9300000000-d0e0cb832ec7d09482bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-47d2029de8830d06652e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-e66f85a04eee5c3864c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-451a70346b6710f84e6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-451a70346b6710f84e6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-7900000000-468f45965dd44fe672e6	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9200000000-2a392f002d8b7024e9b6	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

2A, probably carcinogenic to humans. (3)

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0059882

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Benzyl_chloride

Chemspider ID

Not Available

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24559471

2. Ippen H, Liebeskind H: [Contact eczema caused by 1,4-bis-chloromethylbenzene]. Derm Beruf Umwelt. 1978;26(3):97.

3. Akashi M, Tokiyoshi T, Miyauchi N, Mosbach K: Affinity chromatography of nucleosides and nucleic acid base derivatives with nucleic acid bases or nitrobenzeneboronic acid substituted silicas. Nucleic Acids Symp Ser. 1985;(16):41-4.

Benzyl chloride (CHEM003636)

Structure for CHEM003636: Benzyl chloride