CAS 454-79-5 2-Bromo-5-(trifluoromethyl)benzenamine (HCID 67989)

Names & identifiers

Preferred name: 2-Bromo-5-(trifluoromethyl)benzenamine
IUPAC: 2-bromo-5-(trifluoromethyl)aniline
English name: 2-Bromo-5-(trifluoromethyl)aniline
Molecular formula: C7H5BrF3N
Molecular weight: 240.02

Names & synonyms

454-79-52-Bromo-5-trifluoromethylaniline2-bromo-5-(trifluoromethyl)benzenamine2-Bromo-5-trifluoromethylphenylamineBenzenamine, 2-bromo-5-(trifluoromethyl)-6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidineNSC-88276SD827XN4S2EINECS 207-227-65-TRIFLUOROMETHYL-2-BROMOANILINE2-Amino-4-trifluoromethyl-1-bromobenzeneDTXSID40196496

Show more names

2-Bromo-5-(trifluoro3-Amino-4-bromobenzotrifL4-BROMO-3-AMINOBENZOTRIFLUORIDE4-bromo-3-nitrotrifluorotoluene5-(Trifluoromethyl)-2-bromoaniline2-BROMO-5-(TRIFLUOROMETHYL)ANILIME3-Amino-4-bromobenzotrifluoride98%3-Amino-4-bromobenzotrifluoride 98%

NSC 88276RefChem:466748DTXCID50118987207-227-62-Bromo-5-(trifluoromethyl)aniline3-Amino-4-bromobenzotrifluorideMFCD00007637NSC88276

Database identifiers

CAS: 454-79-5
PubChem CID: 67989
DTXSID: DTXSID40196496
UNII: SD827XN4S2
EC Number: 207-227-6
Nikkaji: J196.156J

Properties

Computed structural properties

XLogP: 3.1
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: 47 · 47-49°C
Boiling point: 81 · 81-82 °C
Density: 1.675 g/mL · 1.675 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.522(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: clear liquid
pka: 1.31 · 1.31±0.10(Predicted)
Specific Gravity: 1.675 · 1.675
color: Colorless to Light yellow to Light orange
Water Solubility: Not miscible or difficult to mix in water.
BRN: 2094535 · 2094535
InChI: 1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Br)C(F)(F)F
CAS DataBase Reference: 454 · 454-79-5(CAS DataBase Reference)
FDA UNII: 827 XN4S2 · SD827XN4S2
NIST Chemistry Reference: 6 · 6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine(454-79-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi
Risk Statements: 34 · 34-36/37/38
Safety Statements: 26 · 26-27-36/37/39-45-37/39
RIDADR: 3267 · UN 3267 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29214300 · 29214300
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3267 8/PG 2
hs_code: 29214300
risk_code: 34-36/37/38
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-27-36/37/39-45-37/39
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications

Uses2-Bromo-5-(trifluoromethyl)aniline is used in the synthesis and biochemical evaluation of series of inhibitors of hepatitis C virus (HCV) NS3 protease.