3-Chlorobenzoyl isothiocyanate

C₈H₄ClNOSCAS 66090-36-6197.64 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₄ClNOS
Molar mass: 197.64 g/mol
Exact mass: 196.9702 Da
logP: 2.58Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

66090-36-6

SMILES

C1=CC(=CC(=C1)Cl)C(=O)N=C=S

InChIKey

ZUISLKTWVWIULT-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClNOS/c9-7-3-1-2-6(4-7)8(11)10-5-12/h1-4H

Weigh it out

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

Work with 3-Chlorobenzoyl isothiocyanate

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

Benzoyl isothiocyanate532-55-863 % similar 3-Chlorobenzoyl chloride618-46-249 % similar 3-Chlorobenzophenone1016-78-047 % similar 3-Chlorophenyl isothiocyanate2392-68-947 % similar 3-Chlorobenzoic acid535-80-847 % similar 1-(3-Chlorophenyl)ethanone99-02-547 % similar 2,3'-Dichloroacetophenone21886-56-645 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chlorobenzoyl isothiocyanate16794-67-5 2-Chlorobenzoyl isothiocyanate5067-90-3 Benzothiazole-2-carbonyl chloride67748-61-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook