chempirical

3-(Trifluoromethyl)benzyl chloride

C8H6ClF3CAS 705-29-3194.58 g/mol

Open in Covalent MOL file
FFFCl
Alkyl halide

Properties

Molecular formula
C8H6ClF3
Molar mass
194.58 g/mol
Exact mass
194.0110 Da
Melting point
32–36 °C
Boiling point
105–106 °C (at 0.7 Torr)
logP
3.44Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Identifiers

CAS number
705-29-3
SMILES
FC(F)(F)c1cccc(CCl)c1
InChIKey
XGASTRVQNVVYIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2

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Names and synonyms

8 names
  • Benzene, 1-(chloromethyl)-3-(trifluoromethyl)-
  • m-Xylene, α′-chloro-α,α,α-trifluoro-
  • 1-(Chloromethyl)-3-(trifluoromethyl)benzene
  • m-(Trifluoromethyl)benzyl chloride
  • α-Chloro-3-(trifluoromethyl)toluene
  • α′-Chloro-α,α,α-trifluoro-m-xylene
  • m-(α,α,α-Trifluoromethyl)benzyl chloride
  • NSC 5227

Work with 3-(Trifluoromethyl)benzyl chloride

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

3,5-Bis(trifluoromethyl)benzyl chloride75462-59-864 % similar 3-(Trifluoromethyl)benzylamine2740-83-261 % similar 3-(Trifluoromethyl)benzenemethanol349-75-761 % similar 3-(Trifluoromethyl)benzyl bromide402-23-361 % similar 3,5-Bis(trifluoromethyl)benzene402-31-358 % similar 1,3-Bis(chloromethyl)benzene626-16-458 % similar 2-(3-Trifluoromethylphenyl)ethylamine52516-30-058 % similar [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-356 % similar

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

Same formula

2-Trifluoromethylbenzyl chloride21742-00-7

Elsewhere

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