1,2,4-Trichloro-5-isothiocyanatobenzene

C₇H₂Cl₃NSCAS 23165-46-0238.51 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
Melting point: 47–49 °C
Boiling point: 280 °C
logP: 4.38Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

23165-46-0

SMILES

S=C=Nc1cc(Cl)c(Cl)cc1Cl

InChIKey

PJLRSYLEFZNICX-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzene, 1,2,4-trichloro-5-isothiocyanato-
Isothiocyanic acid, 2,4,5-trichlorophenyl ester
2,4,5-Trichlorophenyl isothiocyanate

Work with 1,2,4-Trichloro-5-isothiocyanatobenzene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dichlorophenyl isothiocyanate6590-96-160 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-054 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-953 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-153 % similar 1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-351 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-243 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-943 % similar 1,2,4,5-Tetrachlorobenzene95-94-341 % similar

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

Same formula

2,3,4-Trichlorophenyl isothiocyanate127142-69-2 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-2

Elsewhere

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