ContaminantDB: Benzoic trichloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:34:31 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004093

Identification

Common Name

Benzoic trichloride

Class

Small Molecule

Description

An organochlorine compound that is toluene in which all three hydrogens of the methyl group have been replaced by chlorines. It is used as an intermediate in organic synthesis and dye chemistry.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Trichloromethyl)benzene	ChEBI
alpha,alpha,alpha-Trichlorotoluene	ChEBI
Benzotrichloride	ChEBI
Phenylchloroform	ChEBI
a,a,a-Trichlorotoluene	Generator
Α,α,α-trichlorotoluene	Generator

Chemical Formula

C₇H₅Cl₃

Average Molecular Mass

195.470 g/mol

Monoisotopic Mass

193.946 g/mol

CAS Registry Number

98-07-7

IUPAC Name

(trichloromethyl)benzene

Traditional Name

benzotrichloride

SMILES

ClC(Cl)(Cl)C1=CC=CC=C1

InChI Identifier

InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChI Key

XEMRAKSQROQPBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenes (CHEBI:82274 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.73	ALOGPS
logP	3.47	ChemAxon
logS	-4.1	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	46.54 m³·mol⁻¹	ChemAxon
Polarizability	17.08 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-024b2cfc74b244742e86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-d4ba1c79c6dd52cd6491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1900000000-1c629ffdf25d9e1344f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-cb1d95b392739f1e341d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-0465c410c09ea3c152cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-cb278f7cbe3c4044107f	Spectrum