1-Chloro-3-(isothiocyanatomethyl)benzene

C₈H₆ClNSCAS 3694-58-4183.65 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: 1.201 g/mL (at 27 °C)
Boiling point: 140–145 °C (at 6 Torr)
logP: 2.94Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

3694-58-4

SMILES

S=C=NCc1cccc(Cl)c1

InChIKey

GGNLZOLEJMSOKU-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNS/c9-8-3-1-2-7(4-8)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

5 names

Benzene, 1-chloro-3-(isothiocyanatomethyl)-
Isothiocyanic acid, m-chlorobenzyl ester
Toluene, m-chloro-α-isothiocyanato-
3-Chlorobenzyl isothiocyanate
m-Chlorobenzyl isothiocyanate

Work with 1-Chloro-3-(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

3-Chlorophenyl isothiocyanate2392-68-950 % similar 3-Chlorobenzyl chloride620-20-247 % similar 3-Chlorobenzeneacetonitrile1529-41-546 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-746 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-046 % similar 3-Chlorobenzylamine4152-90-345 % similar 3-Chlorobenzyl bromide766-80-345 % similar 3-Chlorobenzyl alcohol873-63-245 % similar

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

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 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

Elsewhere

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