CAS 68322-84-9 3-Bromo-4-fluorobenzotrifluoride (HCID 144295)

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Basic information

CAS: 68322-84-9
Standard SMILES: Fc1ccc(C(F)(F)F)cc1Br
InChIKey: RZJOIMPUMMQKFR-UHFFFAOYSA-N
Molecular formula: C7H3BrF4
Average molar mass: 243 g/mol
Monoisotopic mass: 241.93542508

Names & identifiers

Preferred name: 3-Bromo-4-fluorobenzotrifluoride
IUPAC: 2-bromo-1-fluoro-4-(trifluoromethyl)benzene
English name: 3-Bromo-4-fluorobenzotrifluoride
Molecular formula: C7H3BrF4
Molecular weight: 243

Names & synonyms

3-Bromo-4-fluorobenzotrifluoride68322-84-9DTXSID80218469RefChem:93159DTXCID50140960670-900-1RZJOIMPUMMQKFR-UHFFFAOYSA-N2-Bromo-1-fluoro-4-(trifluoromethyl)benzeneMFCD000409382-Fluoro-5-(trifluoromethyl)bromobenzeneBENZENE, 2-BROMO-1-FLUORO-4-(TRIFLUOROMETHYL)-3-Bromo-alpha,alpha,alpha,4-tetrafluorotoluene

Show more names

3-bromo-4-trifluorotoluene3-Bromo-4-fluorobenzotrifluori3-BroMo-4-fluoro trifluoroMethyl3-Bromo-4-fluorotrifluorotoluene3-Bromo-α,α,α,4-tetrafluorotoluene3-Bromo-4-fluorobenzotrifluoride97%3-Bromo-4-fluorobenzotrifluoride 97%

SCHEMBL283936SCHEMBL297629634-Fluoro-3-bromobenzotrifluorideCK2332SBB099648AKOS005255557AC-4113CS-W010271

Database identifiers

CAS: 68322-84-9
PubChem CID: 144295
DTXSID: DTXSID80218469
EC Number: 670-900-1
Nikkaji: J235.999E

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: 148 · 148-149 °C (lit.)
Density: 1.706 g/mL · 1.706 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.459(lit.)
Flash point: 161 °F · 161 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light orange to Yellow
Specific Gravity: 1.71 · 1.710
BRN: 2093911 · 2093911
InChI: 1S/C7H3BrF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
InChIKey: RZJOIMPUMMQKFR-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1Br)C(F)(F)F
CAS DataBase Reference: 68322 · 68322-84-9(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Bromo-4-fluorobenzotrifluoride(68322-84-9)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (12.5%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (12.5%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: UN1760
hs_code: 29039990
risk_code: 34-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xi,Xn
safety_code: 45-36/37/39-26-36/37-36-24/25
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319-H335
Precautionary statements: P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a