1-Chloro-2-(isothiocyanatomethyl)benzene

C₈H₆ClNSCAS 18967-44-7183.65 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₆ClNS
Molar mass: 183.65 g/mol
Exact mass: 182.9909 Da
Density: 1.282 g/mL (at 20 °C)
Boiling point: 94–98 °C (at 0.23 Torr)
logP: 2.94Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

18967-44-7

SMILES

S=C=NCc1ccccc1Cl

InChIKey

RMVDNJDSLXQPAV-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-chloro-2-(isothiocyanatomethyl)-
Isothiocyanic acid, o-chlorobenzyl ester
Toluene, o-chloro-α-isothiocyanato-
2-Chlorobenzyl isothiocyanate
o-Chlorobenzyl isothiocyanate
NSC 221237

Work with 1-Chloro-2-(isothiocyanatomethyl)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

2,6-Dichlorophenyl isothiocyanate6590-95-047 % similar (2-Chlorophenyl)acetonitrile2856-63-545 % similar 2-Chlorobenzyl chloride611-19-845 % similar 2-Chlorobenzyl alcohol17849-38-644 % similar 2-Chlorobenzyl mercaptan39718-00-844 % similar 2-Chlorobenzyl bromide611-17-644 % similar 2-Chlorobenzylamine89-97-444 % similar 2-(Isothiocyanatomethyl)furan4650-60-643 % similar

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

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-4-methylbenzothiazole3622-32-0 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-9 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-4

Elsewhere

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