CAS 239087-08-2 2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene (HCID 2737573)

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Basic information

CAS: 239087-08-2
Standard SMILES: Fc1cccc(C(F)(F)F)c1CBr
InChIKey: RINUERVPFANASB-UHFFFAOYSA-N
Molecular formula: C8H5BrF4
Average molar mass: 257.02 g/mol
Monoisotopic mass: 255.95107514

Names & identifiers

Preferred name: 2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
IUPAC: 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
English name: 2-Fluoro-6-(trifluoromethyl)benzyl bromide
Molecular formula: C8H5BrF4
Molecular weight: 257.02

Names & synonyms

239087-08-22-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzeneRefChem:459933627-330-32-Fluoro-6-(trifluoromethyl)benzyl bromide2-fluoro-6-trifluoromethylbenzyl bromideMFCD00082477SCHEMBL488856Benzene, 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)-AKOS015854287F07322-fluoro-6-trifluoromethylbenzylbromide

Show more names

CAS:239087-08-22-(Bromomethyl)-3-fluorobenzotrifluoride2-FLUORO-6-(TRIFLUOROMETHYL)BENZYL BROMIà-bromo-2-fluoro-6-(trifluoromethyl)toluenea-Bromo-2-fluoro-6-(trifluoromethyl)toluene2-Fluoro-6-(trifluoromethyl)benzylBromide>2-Fluoro-6-(trifluoromethyl)benzylbromide98%2-Fluoro-6-(trifluoromethyl)benzyl bromide 98%

2-Bromomethyl-3-fluorobenzotrifluorideAM840642-fluoro-6-(trifluoromethyl)benzylbromideSCHEMBL29395789DTXSID00372153CL8707SBB070884BM-0758

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 38 · 38-42 °C (lit.)
Boiling point: 186 ℃ · 186℃
Density: 1.64 · 1.640
Flash point: 225 °F · 225 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Toluene
form: powder to crystal
color: White to Light yellow
Sensitive: Lachrymatory
InChI: InChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
InChIKey: RINUERVPFANASB-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC(C(F)(F)F)=C1CBr
CAS DataBase Reference: 239087 · 239087-08-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 1759 8/PG 3
hs_code: 29039990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-27-36/37/39
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications

Chemistry & industry

Applications

UsesAs a raw material, 2-FLUORO-6-(TRIFLUOROMETHYL)BENZYL BROMIDE involved in the synthesis of elagolix, an oral prescription medication used to manage moderate to severe pain linked to endometriosis[1].