2,3,4-Trichlorophenyl isothiocyanate

C₇H₂Cl₃NSCAS 127142-69-2238.51 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₂Cl₃NS
Molar mass: 238.51 g/mol
Exact mass: 236.8974 Da
logP: 4.38Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

127142-69-2

SMILES

C1=CC(=C(C(=C1N=C=S)Cl)Cl)Cl

InChIKey

NUAGIDXAYVLNEG-UHFFFAOYSA-N

InChI

InChI=1S/C7H2Cl3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H

Weigh it out

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

Work with 2,3,4-Trichlorophenyl isothiocyanate

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

2,4-Dichlorophenyl isothiocyanate6590-96-155 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-149 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-948 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-048 % similar 1,2,3,4-Tetrachlorobenzene634-66-248 % similar 1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-347 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-943 % similar 2,3-Dichlorophenyl isocyanate41195-90-843 % similar

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

Same formula

1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-2 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-0

Elsewhere

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