CAS 159329-03-0 4-Bromo-2-fluoro-3-(trifluoromethyl)aniline (HCID 53669714)

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Basic information

CAS: 159329-03-0
Standard SMILES: Nc1ccc(Br)c(C(F)(F)F)c1F
InChIKey: AZBUGWKAHLMONU-UHFFFAOYSA-N
Molecular formula: C7H4BrF4N
Average molar mass: 258.01 g/mol
Monoisotopic mass: 256.94632411

Names & identifiers

Preferred name: 4-Bromo-2-fluoro-3-(trifluoromethyl)aniline
IUPAC: 4-bromo-2-fluoro-3-(trifluoromethyl)aniline
English name: 4-Bromo-2-fluoro-3-(trifluoromethyl)aniline, 4-Bromo-alpha,alpha,alpha,2-tetrafluoro-m-toluidine
Molecular formula: C7H4BrF4N
Molecular weight: 258.01

Names & synonyms

4-bromo-2-fluoro-3-(trifluoromethyl)aniline159329-03-03-Amino-6-bromo-2-fluorobenzotrifluorideMFCD204834444-Bromo-2-fluoro-3-(trifluoromethyl)aniline, 4-Bromo-alpha,alpha,alpha,2-tetrafluoro-m-toluidineBenzenamine, 4-bromo-2-fluoro-3-(trifluoromethyl)-SCHEMBL2233270DTXSID50705831AKOS027308259AT29741PS-114714-bromo-2-fluoro-3-trifluoromethylaniline

Show more names

4-bromo-3-fluoro-2-(trifluoromethyl)benzenamine

4-Bromo-2-fluoro-3-trifluoromethyl-anilineDB-205754CS-03435863-Amino-6-bromo-2-fluorobenzotrifluoride97%3-Amino-6-bromo-2-fluorobenzotrifluoride 97%4-Bromo-2-fluoro-3-trifluoromethyl-phenylamine4-Bromo-2-fluoro-3-(trifluoromethyl)benzenamineF738168

Database identifiers

CAS: 159329-03-0
PubChem CID: 53669714
DTXSID: DTXSID50705831

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Boiling point: 221.3 · 221.3±40.0 °C(Predicted)
Density: 1.771 · 1.771±0.06 g/cm3(Predicted)
pka: 1.27 · 1.27±0.10(Predicted)
form: fused solid
color: Pale pinkish purple
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310+P330-P405-P501
HS Code: 2921430090 · 2921430090

Safety & regulation

Safety data

hs_code: 2921430090
Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301
Precautionary statements: P264-P270-P301+P310+P330-P405-P501

Chemistry & industry

Applications

Uses4-Bromo-2-fluoro-3-(trifluoromethyl)aniline is used as a reagent to prepare 4-benzoylisoxazoles and sulfur-containing derivatives of 1-phenyl-2-cyano-1,3-diones, both of which are to be used as herbicides for the agricultural industry.