chempirical

4-Trifluoromethoxybenzyl bromide

C8H6BrF3OCAS 50824-05-0255.03 g/mol

Open in Covalent MOL file
FFFOBr
Alkyl halideEther

Properties

Molecular formula
C8H6BrF3O
Molar mass
255.03 g/mol
Exact mass
253.9554 Da
Melting point
23–24 °C
Boiling point
78–79 °C (at 9 Torr)
logP
3.48Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
50824-05-0
SMILES
FC(F)(F)Oc1ccc(CBr)cc1
InChIKey
JDNPUJCKXLOHOW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2

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Names and synonyms

6 names
  • Benzene, 1-(bromomethyl)-4-(trifluoromethoxy)-
  • 1-(Bromomethyl)-4-(trifluoromethoxy)benzene
  • p-Trifluoromethoxybenzyl bromide
  • 4-(Bromomethyl)phenyl trifluoromethyl ether
  • 4-(Trifluoromethoxy)-1-(bromomethyl)-benzene
  • 2-(Bromomethyl)-5-(trifluoromethoxy)benzene

Work with 4-Trifluoromethoxybenzyl bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(Trifluoromethoxy)benzenemethanol1736-74-960 % similar 4-(Trifluoromethoxy)benzylamine93919-56-360 % similar 1,1′-Oxybis[4-(bromomethyl)benzene]4542-75-056 % similar 1-Bromo-4-(trifluoromethoxy)benzene407-14-755 % similar 4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene261763-18-253 % similar 1-Fluoro-4-(trifluoromethoxy)benzene352-67-052 % similar 1-Iado-4-(trifluoromethoxy)benzene103962-05-650 % similar 4-(Trifluoromethoxy)phenacyl bromide103962-10-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Bromo-1-methoxy-2-(trifluoromethyl)benzene1514-11-0 1-(Bromomethyl)-3-(trifluoromethoxy)benzene159689-88-0

Elsewhere

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