chempirical

1-(Trichloromethyl)-3-(trifluoromethyl)benzene

C8H4Cl3F3CAS 16766-90-8263.47 g/mol

Open in Covalent MOL file
FFFClClCl
Alkyl halide

Properties

Molecular formula
C8H4Cl3F3
Molar mass
263.47 g/mol
Exact mass
261.9331 Da
Boiling point
77–78 °C (at 9 Torr)
logP
4.53Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
16766-90-8
SMILES
FC(F)(F)c1cccc(C(Cl)(Cl)Cl)c1
InChIKey
SKWWCKGHUDPXOZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H

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Names and synonyms

4 names
  • Benzene, 1-(trichloromethyl)-3-(trifluoromethyl)-
  • m-Xylene, α,α,α-trichloro-α′,α′,α′-trifluoro-
  • m-(Trifluoromethyl)benzotrichloride
  • 3-(Trifluoromethyl)benzotrichloride

Work with 1-(Trichloromethyl)-3-(trifluoromethyl)benzene

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)benzene402-31-373 % similar 1,3-Bis(trichloromethyl)benzene881-99-273 % similar 1-Fluoro-3-(trichloromethyl)benzene401-77-459 % similar 3-Fluorobenzotrifluoride401-80-956 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-552 % similar 1-Methyl-3-(trifluoromethyl)benzene401-79-652 % similar 1-Iodo-3-(trifluoromethyl)benzene401-81-052 % similar 3-(Trifluoromethyl)aniline98-16-852 % similar

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

Elsewhere

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