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

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H331 Toxic if inhaled80% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

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

1-Naphthalenemethyl isothiocyanate17112-82-261 % similar 2-Fluorobenzyl isothiocyanate64382-80-558 % similar Benzyl isothiocyanate622-78-652 % similar 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-451 % similar 2-Chlorophenyl isothiocyanate2740-81-048 % similar 3-Fluorobenzyl isothiocyanate63351-94-047 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-947 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 (4-Chlorophenylthio)acetonitrile18527-19-0 2-Chloro-6-methylphenyl isothiocyanate19241-34-0 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 3-Chloro-4-methylphenyl isothiocyanate19241-37-3 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-6-methylbenzothiazole3507-26-4

Elsewhere

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