CAS 130723-13-6 3-Bromo-5-fluorobenzotrifluoride (HCID 2736323)

Names & identifiers

Preferred name: 3-Bromo-5-fluorobenzotrifluoride
IUPAC: 1-bromo-3-fluoro-5-(trifluoromethyl)benzene
English name: 3-Bromo-5-fluorobenzotrifluoride
Molecular formula: C7H3BrF4
Molecular weight: 243

Names & synonyms

3-Bromo-5-fluorobenzotrifluoride130723-13-6DTXSID50371277RefChem:93205DTXCID60322311642-494-6LIGBGEJPUQBLTG-UHFFFAOYSA-N1-Bromo-3-fluoro-5-(trifluoromethyl)benzeneMFCD00042498Benzene, 1-bromo-3-fluoro-5-(trifluoromethyl)-3-Bromo-5-flurobenzotrifluoride3-fluoro-5-trifluoromethylbromobenzene

Show more names

1-BROMO-3-(TR3-Bromo-5-fluorobenz5-bromo-3-fluorobenzonitrile5-fluoro-3-bromobenzoTrifluoride3-bromo-5-fluorotrifluorotoluene3-fluoro-5-bromo-benzotrifluoride3-Bromo-5-fluorobenzotrifluoride97%

3-bromo-5-fluoro-trifluoromethylbenzene3-Fluoro-5-trifluoromethyl-bromobenzeneSY0183531-bromo-3-fluoro-5-(trifluoromethyl)-benzeneEN300-375071-bromo-3-fluoro-5-trifluoromethyl benzene3-Bromo-alpha,alpha,alpha,5-tetrafluorotolueneFT-0615177

Database identifiers

CAS: 130723-13-6
PubChem CID: 2736323
DTXSID: DTXSID50371277
EC Number: 642-494-6

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 156

Physicochemical properties

Boiling point: 138 · 138-139 °C (lit.)
Density: 1.511 g/mL · 1.511 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.456(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid or Low Melting Solid
color: Colorless to yellow
InChI: InChI=1S/C7H3BrF4/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
InChIKey: LIGBGEJPUQBLTG-UHFFFAOYSA-N
SMILES: C1(Br)=CC(C(F)(F)F)=CC(F)=C1
CAS DataBase Reference: 130723 · 130723-13-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 23 · 23-24/25-36-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29039990 · 29039990
Storage Class: 12 · 12 - Non Combustible Liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (11.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (11.1%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29039990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 23-24/25-36-26
hazard_class: IRRITANT
Storage Class: 12 - Non Combustible Liquids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses3-Bromo-5-fluorobenzotrifluoride (1-Bromo-3-fluoro-5-(trifluoromethyl)benzene) may be used in the preparation of:6-(3-fluoro-5-trifluoromethylphenyl)-hex-5-ynoic acid methyl ester (E)-5-[1-(3-fluoro-5-trifluoromethylphenyl)-5-methoxycarbonyl-pent-1-enyl]-2-methoxy-3-methylbenzoic acid methyl ester (E)-3-[4-(3-fluoro-5-trifluoromethylphenyl)-4-(3,4-dimethoxyphenyl)-but-3-enyl]-oxazolidin-2-one(E)-5-[1-(3-fluoro-5-trifluoromethylphenyl)-4-(2-oxo-oxazolidin-3-yl)-but-1-enyl]-2-methoxy-3-methylbenzoic acid methyl ester