chempirical

4-Isothiocyanato-2-(trifluoromethyl)benzonitrile

C9H3F3N2SCAS 143782-23-4228.19 g/mol

Open in Covalent MOL file
NNSFFF
Alkyl halideIsothiocyanateNitrile

Properties

Molecular formula
C9H3F3N2S
Molar mass
228.19 g/mol
Exact mass
227.9969 Da
logP
3.31Crippen estimate
Polar surface area
36.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
143782-23-4
SMILES
N#Cc1ccc(N=C=S)cc1C(F)(F)F
InChIKey
TYXKOMAQTWRDCR-UHFFFAOYSA-N
InChI
InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H

Weigh it out

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

Names and synonyms

4 names
  • Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-
  • 4-Cyano-3-trifluoromethylphenylisothiocyanate
  • 4-Isothiocyanato-2-trifluoromethylbenzonitrile
  • 4-Thioisocyanato-2-(trifluoromethyl)benzonitrile

Work with 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile

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

1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-260 % similar 4-Iodo-2-(trifluoromethyl)benzonitrile101066-87-953 % similar 4-Cyano-3-(trifluoromethyl)aniline654-70-653 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide90357-53-251 % similar 2-(Trifluoromethyl)benzonitrile447-60-949 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-048 % similar 4-Cyanophenyl isothiocyanate2719-32-647 % similar 3-Isothiocyanatobenzonitrile3125-78-846 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook