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Record Information
Version1.0
Creation Date2016-05-19 01:34:31 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004093
Identification
Common NameBenzoic trichloride
ClassSmall Molecule
DescriptionAn organochlorine compound that is toluene in which all three hydrogens of the methyl group have been replaced by chlorines.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 TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-(Trichloromethyl)benzeneChEBI
alpha,alpha,alpha-TrichlorotolueneChEBI
BenzotrichlorideChEBI
PhenylchloroformChEBI
a,a,a-TrichlorotolueneGenerator
Α,α,α-trichlorotolueneGenerator
Chemical FormulaC7H5Cl3
Average Molecular Mass195.470 g/mol
Monoisotopic Mass193.946 g/mol
CAS Registry Number98-07-7
IUPAC Name(trichloromethyl)benzene
Traditional Namebenzotrichloride
SMILESClC(Cl)(Cl)C1=CC=CC=C1
InChI IdentifierInChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChI KeyXEMRAKSQROQPBR-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP3.73ALOGPS
logP3.47ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.54 m³·mol⁻¹ChemAxon
Polarizability17.08 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-024b2cfc74b244742e86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-d4ba1c79c6dd52cd6491View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-1c629ffdf25d9e1344f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-cb1d95b392739f1e341dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-0465c410c09ea3c152cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-cb278f7cbe3c4044107fView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzotrichloride
Chemspider IDNot Available
ChEBI ID82274
PubChem Compound ID7367
Kegg Compound IDC19166
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=106269
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15318374
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21089811
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21850111
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3791187
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6751993
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8262817