2,4,5-Trifluorobenzyl Bromide

HCID 2777057

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 157911-56-3
Standard SMILES: Fc1cc(F)c(CBr)cc1F
InChIKey: GAUXEYCSWSMMFZ-UHFFFAOYSA-N
Molecular formula: C7H4BrF3
Average molar mass: 225.01 g/mol
Monoisotopic mass: 223.94484689

Names & identifiers

Preferred name: 2,4,5-Trifluorobenzyl Bromide
IUPAC: 1-(bromomethyl)-2,4,5-trifluorobenzene
English name: 2,4,5-Trifluorobenzyl bromide
Molecular formula: C7H4BrF3
Molecular weight: 225.01

Names & synonyms

2,4,5-Trifluorobenzyl bromide157911-56-3DTXSID60380355RefChem:82030DTXCID00331381642-693-8GAUXEYCSWSMMFZ-UHFFFAOYSA-N1-(Bromomethyl)-2,4,5-trifluorobenzeneBENZENE, 1-(BROMOMETHYL)-2,4,5-TRIFLUORO-2,4,5-trifluorobenzylbromideMFCD000612092,4,5-trifluoro-benzylbromide

Show more names

2,4,5-Trifluorobenzy1-(Bromomethyl)-2,4,5-trifluorobenzene, alpha-Bromo-2,4,5-trifluorotolueneCAS:157911-56-35-Trifluorobenzyl broMideà-bromo-2,4,5-trifluorotoluene2,4,5-Trifluorobenzylbromide97%2.4.5-= Fluorobromine vegetables2,4,5-Trifluorobenzylbromide,99%

AKOS0050639071-bromomethyl-2,4,5-trifluoro-benzeneAS-15859EN300-19131712,4,5-trifluoro benzyl bromideA3474A241542,4,5-trifluorbenzylbromide

Database identifiers

CAS: 157911-56-3
PubChem CID: 2777057
DTXSID: DTXSID60380355
EC Number: 642-693-8

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 131

Physicochemical properties

Boiling point: 188.8 · 188.8±35.0 °C(Predicted)
Density: 1.71 · 1.71
refractive index: 1.5015 · 1.5015
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.71 · 1.71
Sensitive: Lachrymatory
BRN: 8312091 · 8312091
InChI: InChI=1S/C7H4BrF3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2
InChIKey: GAUXEYCSWSMMFZ-UHFFFAOYSA-N
SMILES: C1(CBr)=CC(F)=C(F)C=C1F
CAS DataBase Reference: 157911 · 157911-56-3(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C,T
Risk Statements: 34 · 34-36-25
Safety Statements: 26 · 26-36/37/39-45-23-20
RIDADR: 1760 · 1760
Hazard Note: Corrosive/Lachrymatory
TSCA: T
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29039990 · 29039990
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

H290 (14.3%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P337+P317, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 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 CategoriesMet. Corr. 1 (14.3%)

Safety data

tsca: T
ridadr: 1760
hs_code: 29039990
risk_code: 34-36-25
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,T
hazard_note: Corrosive/Lachrymatory
safety_code: 26-36/37/39-45-23-20
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
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)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses2,4,5-trifluorobenzyl bromide is an important intermediate in the synthesis of Ensitrelvir (S-217622). Ensitrelvir is the latest oral drug developed by Japan's Shionogi Pharmaceutical Company to treat COVID-19. It is the first orally active, non-covalent, non-peptide SARS-CoV-23CL protease inhibitor.