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

C₈H₃ClF₃NSCAS 23165-49-3237.62 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
logP: 4.09Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

23165-49-3

SMILES

FC(F)(F)c1ccc(Cl)c(N=C=S)c1

InChIKey

KHTMKXDMVYHDSY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)-
Isothiocyanic acid, 6-chloro-α,α,α-trifluoro-m-tolyl ester
2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
NSC 172980

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

1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-468 % similar 3,4-Dichlorobenzotrifluoride328-84-753 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-051 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-048 % similar 2-Chloro-5-(trifluoromethyl)aniline121-50-647 % similar 2,3,4-Trichlorophenyl isothiocyanate127142-69-247 % similar 3-Bromo-4-chlorobenzotrifluoride454-78-447 % similar 4-Chloro-3-iodobenzotrifluoride672-57-147 % similar

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

Same formula

1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-2

Elsewhere

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