3,4-Dichlorobenzotrifluoride (CED0192377)

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:27 UTC

Update Date

2026-08-23 23:38:13 UTC

Accession Number

CHEM011828

Identification

Common Name

3,4-Dichlorobenzotrifluoride

Class

Small Molecule

Description

3,4-Dichlorobenzotrifluoride (C7H5ClF3N) is an organic compound with an average molecular weight of 195.57 g/mol. 3,4-Dichlorobenzotrifluoride belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid has been found in or released from two recorded sources: drinking water and water supply, and electrical and electronic equipment, specifically conductors or conductive bodies characterized by the conductive materials. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-a6cce449b579ddb8b33e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-fc69006936167a1a7ab2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mk-6900000000-ced32be75736b5d101fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-60fe911324150df7368d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-60fe911324150df7368d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2900000000-1368a9ca01ea135cc098	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
250.0	Log mg/kg	[140:440]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	796.865
Click to view 3D structure	RAF proto-oncogene serine/threonine-protein kinase	P04049	Humans	Predicted (SEA)	328.524
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	708.973
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	832.909
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	909.123
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	497.379
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	582.312
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	745.251
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	636.417
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	679.546
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	224.751
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	320.972
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	757.317
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	484.222
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	545.022
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	238.219
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	396.72
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	567.988
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	458.143
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	408.163
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	599.595
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	569.0
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	620.77
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	1839.27
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	245.069