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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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