CAS 220141-72-0 3,4,5-Trifluorobenzyl bromide (HCID 2777062)

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Basic information

CAS: 220141-72-0
Standard SMILES: Fc1cc(CBr)cc(F)c1F
InChIKey: MPEKZIYOLQCWLL-UHFFFAOYSA-N
Molecular formula: C7H4BrF3
Average molar mass: 225.01 g/mol
Monoisotopic mass: 223.94485

Names & identifiers

Preferred name: 3,4,5-Trifluorobenzyl bromide
IUPAC: 5-(bromomethyl)-1,2,3-trifluorobenzene
English name: 3,4,5-Trifluorobenzyl bromide
Molecular formula: C7H4BrF3
Molecular weight: 225.01

Names & synonyms

3,4,5-Trifluorobenzyl bromide220141-72-0DTXSID40380358RefChem:90915DTXCID80331384625-477-85-(Bromomethyl)-1,2,3-trifluorobenzeneMFCD00083528Benzene, 5-(bromomethyl)-1,2,3-trifluoro-SCHEMBL3910295-(bromomethyl)-1,2,3-trifluoro-benzene3,4,5-Trifluorobenzyl bromide, 95%

Show more names

-bromo-3,4,5-trifluorotoluene3,4,5-Trifluorobenzoyl bromideà-bromo-3,4,5-trifluorotolueneA-BROMO-3,4,5-TRIFLUOROTOLUENE3,4,5-Trifluorobenzylbromide98%3,4,5-Trifluorobenzyl bromide 98%ALPHA-BROMO-3,4,5-TRIFLUOROTOLUENE

T24643,4,5-trifluorobenzylbromideFT-0614143SBB096756AKOS005064099CS-W022253DS-1386AC-26206

Database identifiers

CAS: 220141-72-0
PubChem CID: 2777062
DTXSID: DTXSID40380358
EC Number: 625-477-8
Nikkaji: J2.894.822K

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: 119

Physicochemical properties

Boiling point: 44 · 44-46°C 1mm
Density: 1.689 g/mL · 1.689 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5050(lit.)
Flash point: 150 °F · 150 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Light yellow to Brown
Sensitive: Lachrymatory
BRN: 8680985 · 8680985
InChI: InChI=1S/C7H4BrF3/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2H,3H2
InChIKey: MPEKZIYOLQCWLL-UHFFFAOYSA-N
SMILES: C1(F)=CC(CBr)=CC(F)=C1F
CAS DataBase Reference: 220141 · 220141-72-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05

Safety & regulation

GHS classification

GHS Classification · 5 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 6 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.