CAS 32247-96-4 3,5-Bis(trifluoromethyl)benzyl bromide (HCID 122573)

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Basic information

CAS: 32247-96-4
Standard SMILES: FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
InChIKey: ATLQGZVLWOURFU-UHFFFAOYSA-N
Molecular formula: C9H5BrF6
Average molar mass: 307.03 g/mol
Monoisotopic mass: 305.94788158

Names & identifiers

Preferred name: 3,5-Bis(trifluoromethyl)benzyl bromide
IUPAC: 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene
English name: 3,5-Bis(trifluoromethyl)benzyl bromide
Molecular formula: C9H5BrF6
Molecular weight: 307.03

Names & synonyms

3,5-Bis(trifluoromethyl)benzyl bromide32247-96-4DTXSID10186001BTFMBzBrRefChem:91387DTXCID80108492250-971-11-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene3,5-di(Trifluoromethyl)benzyl bromideMFCD00009905Benzene, 1-(bromomethyl)-3,5-bis(trifluoromethyl)-3,5-bis(trifluoromethyl)benzylbromide

Show more names

5-Bis(trifluoroMethyl)benzyl broMide3,5-Bis(trifluoremethyl)benzylbromide3,5-DI(TRIFLUORO METHYL)BENZYL BROMIDE3,5-Bis(trifluoromethyl)benzylbromiode3,5-Bis(trifluoromethyl)benzylbromide98%3,5-Bis(trifluoromethyl)benzyl bromide 98%3,5-Bis(trifluoromethyl)benzyl Bromide >3,5-Bis(trifluoromethyl)benzyl bromide, 97+%

1-Bromomethyl-3,5-bis(trifluoromethyl)benzenealpha''-Bromo-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-mesitylene; 1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene; 1-Bromomethyl-3,5-ditrifluoromethylbenzene; 3,5-(Trifluoromethyl)benzyl Bromide; 3,5-Di(trifluoromethyl)benzyl BromideEINECS 250-971-13,5-bis-(Trifluoromethyl)benzyl bromideSCHEMBL107565ATLQGZVLWOURFU-UHFFFAOYSA-3,5-bistrifluoromethylbenzyl bromide3,5-Bis(trifluromethyl)benzylbromide

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 18 °C · 18°C
Boiling point: 136 · 136-140°C 14mm
Density: 1.675 g/mL · 1.675 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.445(lit.)
Flash point: 79 °F · 79 °F
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Difficult to mix.
form: Liquid
Specific Gravity: 1.675 · 1.675
color: Clear colorless to yellow-brown
Sensitive: Lachrymatory
BRN: 656506 · 656506
InChI: InChI=1S/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
InChIKey: ATLQGZVLWOURFU-UHFFFAOYSA-N
SMILES: C1(CBr)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS DataBase Reference: 32247 · 32247-96-4(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (93%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 24-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34466

Hazard Classes and CategoriesFlam. Liq. 3 (93%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2920 8/PG 2
hs_code: 29039990
risk_code: 10-34
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: C,F
hazard_note: Corrosive/Lachrymatory
safety_code: 26-36/37/39-45-25-16
hazard_class: 8
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H314

Chemistry & industry

Applications · 1 item

Uses3,5-Bis(trifluoromethyl)benzyl bromide is used as derivatization reagent in detection of uracil in DNA by GC and negative chemical ionization mass spectrometry in enantioselective synthesis of non-peptidic neurokinin NK1 receptor antagonist.