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

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

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

1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-965 % similar 3-Fluorobenzyl isothiocyanate63351-94-064 % similar Benzyl isothiocyanate622-78-660 % similar 3-Chlorophenyl isothiocyanate2392-68-950 % similar 2-(4-Chlorophenethyl) isothicyanate17608-10-549 % similar m,Alpha-Dichlorotoluene620-20-247 % similar 3,4-Dimethoxybenzyl isothiocyanate14596-50-046 % similar 3-Chlorobenzeneacetonitrile1529-41-546 % 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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