ContaminantDB: 3,4-Dichlorobenzotrifluoride

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:27 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011828

Identification

Common Name

3,4-Dichlorobenzotrifluoride

Class

Small Molecule

Description

A monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-(Trifluoromethyl)-4-chloroaniline	ChEBI
4-Chloro-3-(trifluoromethyl)aniline	ChEBI
4-Chloro-3-(trifluoromethyl)benzenamine	ChEBI
4-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine	ChEBI
6-Chloro-3-aminobenzotrifluoride	ChEBI
ACBT	ChEBI
4-Chloro-a,a,a-trifluoro-m-toluidine	Generator
4-Chloro-α,α,α-trifluoro-m-toluidine	Generator

Chemical Formula

C₇H₅ClF₃N

Average Molecular Mass

195.570 g/mol

Monoisotopic Mass

195.006 g/mol

CAS Registry Number

328-84-7

IUPAC Name

4-chloro-3-(trifluoromethyl)aniline

Traditional Name

ACBT

SMILES

NC1=CC(=C(Cl)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2

InChI Key

ASPDJZINBYYZRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Amine
Primary amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:59245 )
(trifluoromethyl)benzenes (CHEBI:59245 )
chloroaniline (CHEBI:59245 )

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	1.33 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.63	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	2.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.54 m³·mol⁻¹	ChemAxon
Polarizability	14.83 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	splash10-0002-0900000000-a6cce449b579ddb8b33e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-fc69006936167a1a7ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mk-6900000000-ced32be75736b5d101fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-60fe911324150df7368d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-60fe911324150df7368d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-2900000000-1368a9ca01ea135cc098	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)

Not Available

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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

59245

PubChem Compound ID

67574

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=8841454

3,4-Dichlorobenzotrifluoride (CHEM011828)

Structure for CHEM011828: 3,4-Dichlorobenzotrifluoride