1-Chloro-4-(isothiocyanatomethyl)benzene

C₈H₆ClNSCAS 3694-45-9183.65 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: 1.291 g/mL (at 20 °C)
Boiling point: 105–108 °C (at 0.35 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 damage66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H331 Toxic if inhaled66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 6 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

3694-45-9

SMILES

S=C=NCc1ccc(Cl)cc1

InChIKey

DEHXIHUIYSXZNH-UHFFFAOYSA-N

InChI

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

7 names

Benzene, 1-chloro-4-(isothiocyanatomethyl)-
Isothiocyanic acid, p-chlorobenzyl ester
Toluene, p-chloro-α-isothiocyanato-
p-Chlorobenzyl isothiocyanate
4-Chlorobenzyl isothiocyanate
1-Isothiocyanatomethyl-4-chlorobenzene
NSC 221238

Work with 1-Chloro-4-(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-(4-Chlorophenethyl) isothicyanate17608-10-569 % similar 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-465 % similar Benzyl isothiocyanate622-78-661 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-760 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-060 % similar 4-Methoxybenzyl isothiocyanate3694-57-355 % similar 4-Chlorophenyl isothiocyanate2131-55-750 % similar 3-Fluorobenzyl isothiocyanate63351-94-050 % 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 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 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

Elsewhere

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