chempirical

3-Chloro-4,5-difluorobenzotrifluoride

C7H2ClF5CAS 77227-99-7216.54 g/mol

Open in Covalent MOL file
FFFFClF
Alkyl halideAryl halide

Properties

Molecular formula
C7H2ClF5
Molar mass
216.54 g/mol
Exact mass
215.9765 Da
logP
3.64Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
77227-99-7
SMILES
Fc1cc(C(F)(F)F)cc(Cl)c1F
InChIKey
RZMVFJHGONCXQR-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzene, 1-chloro-2,3-difluoro-5-(trifluoromethyl)-
  • 1-Chloro-2,3-difluoro-5-(trifluoromethyl)benzene
  • 3,4-Difluoro-5-chlorobenzotrifluoride
  • 3-Chloro-α,α,α,4,5-pentafluorotoluene
  • 3,4-Difluoro-5-chloro-α,α,α-trifluorotoluene

Work with 3-Chloro-4,5-difluorobenzotrifluoride

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-Dichloro-4-fluorobenzotrifluoride77227-81-777 % similar 3-Chloro-4-fluorobenzotrifluoride78068-85-658 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde261763-02-457 % similar 3,4,5-Trichlorobenzotrifluoride50594-82-655 % similar 3-Chloro-4-fluoro-5-nitrobenzotrifluoride101646-02-054 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride261763-03-554 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid129931-45-953 % similar 4-Bromo-3,5-dichlorobenzotrifluoride118754-53-352 % similar

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

Same formula

2,3,4,5,6-Pentafluorobenzyl chloride653-35-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook