1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene

C₈H₃ClF₃NSCAS 23163-86-2237.62 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₃ClF₃NS
Molar mass: 237.62 g/mol
Exact mass: 236.9627 Da
Boiling point: 115 °C (at 12 Torr)
logP: 4.09Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

23163-86-2

SMILES

FC(F)(F)c1cc(N=C=S)ccc1Cl

InChIKey

AHFPRSSHNSGRCU-UHFFFAOYSA-N

InChI

InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H

Weigh it out

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

Names and synonyms

3 names

Benzene, 1-chloro-4-isothiocyanato-2-(trifluoromethyl)-
Isothiocyanic acid, 4-chloro-α,α,α-trifluoro-m-tolyl ester
4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate

Work with 1-Chloro-4-isothiocyanato-2-(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

4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-669 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-962 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-460 % similar 1,4-Dichloro-2-(trifluoromethyl)benzene320-50-350 % similar 1-Chloro-4-fluoro-2-(trifluoromethyl)benzene89634-75-349 % similar 1-Chloro-4-isothiocyanato-2-nitrobenzene127142-66-948 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-248 % similar 4-Chloro-3-(trifluoromethyl)aniline320-51-447 % similar

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

Same formula

1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook