2-Bromo-4-trifluoromethylaniline

HCID 93899

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Basic information

CAS: 57946-63-1
Standard SMILES: Nc1ccc(C(F)(F)F)cc1Br
InChIKey: QKRJIXSZTKOFTD-UHFFFAOYSA-N
Molecular formula: C7H5BrF3N
Average molar mass: 240.02 g/mol
Monoisotopic mass: 238.95575

Names & identifiers

Preferred name: 2-Bromo-4-trifluoromethylaniline
IUPAC: 2-bromo-4-(trifluoromethyl)aniline
English name: 2-Bromo-4-(trifluoromethyl)aniline
Molecular formula: C7H5BrF3N
Molecular weight: 240.02

Names & synonyms

57946-63-12-Bromo-4-trifluoromethylanilineVJ45J9GV4UDTXSID60206667BTFMARefChem:466630DTXCID90129158261-035-72-Bromo-4-(trifluoromethyl)aniline4-Amino-3-bromobenzotrifluorideBenzenamine, 2-bromo-4-(trifluoromethyl)-MFCD00042150

Show more names

BUTTPARK 44\03-51TIMTEC-BB SBB0007894-Amino-3-bromobenzo3-BROMO-4-AMINO BENZOTRIFLUORIDE2-Bromo-4-(trifuoromethyl)aniline4-Amino-3-bromobenzotrifluoride98%4-(Trifluoromethyl)-2-bromoaniline4-Amino-3-bromobenzotrifluoride 98%

3-BROMO-4-AMINOBENZOTRIFLUORIDE2-bromo-4-(trifluoromethyl)phenylamine2-bromo-4-trifluoromethyl-phenylamineEINECS 261-035-7SCHEMBL40549SCHEMBL294492192-bromo-4-trifluoromethyl aniline2-Bromo-4-trifluoromethylphenylamine

Database identifiers

CAS: 57946-63-1
PubChem CID: 93899
DTXSID: DTXSID60206667
UNII: VJ45J9GV4U
EC Number: 261-035-7
Nikkaji: J296.836C

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 26 · 26-28°C
Boiling point: 109 · 109-110 °C10 mm Hg(lit.)
Density: 1 · 1,7 g/cm3
refractive index: 20 · n20/D 1.524(lit.)
Flash point: 110 °C · 110 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystals
pka: 0.7 · 0.70±0.10(Predicted)
color: White
BRN: 8139978 · 8139978
InChI: InChI=1S/C7H5BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
InChIKey: QKRJIXSZTKOFTD-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C(F)(F)F)C=C1Br
CAS DataBase Reference: 57946 · 57946-63-1(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzenamine, 2-bromo-4-(trifluoromethyl)-(57946-63-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H311-H332-H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280h-P302+P352-P309-P310
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-36/37/39
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
HS Code: 29214990 · 29214990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2810
hs_code: 29214990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H311-H332-H302+H312+H332-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280h-P302+P352-P309-P310

Chemistry & industry

Applications · 1 item

Uses2-Bromo-4-(trifluoromethyl)aniline is mainly used as a raw material for organic synthesis or a reagent for chemical reactions, and can be used to prepare 2-Amino-5-trifluoromethylbenzonitrile and 2-Bromo-1-nitro-4-(trifluoromethyl) benzene among other organic heterocyclic compounds.