chempirical

2-Chlorobenzoyl isothiocyanate

C8H4ClNOSCAS 5067-90-3197.64 g/mol

Open in Covalent MOL file
ONSCl
Aryl halideIsothiocyanate

Properties

Molecular formula
C8H4ClNOS
Molar mass
197.64 g/mol
Exact mass
196.9702 Da
logP
2.58Crippen estimate
Polar surface area
29.4 Ų
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
5067-90-3
SMILES
C1=CC=C(C(=C1)C(=O)N=C=S)Cl
InChIKey
XYPZDEZBMUGRRY-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClNOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H

Weigh it out

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

Work with 2-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 isothiocyanate532-55-855 % similar 1,2-Bis(2-chlorophenyl)-1,2-ethanedione21854-95-550 % similar 2-Chlorobenzoyl chloride609-65-447 % similar 2-Chlorobenzoic acid118-91-246 % similar 2′-Chloroacetophenone2142-68-946 % similar 2-Chlorophenyl isothiocyanate2740-81-046 % similar 2-Chlorobenzophenone5162-03-844 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Chlorobenzoyl isothiocyanate16794-67-5 3-Chlorobenzoyl isothiocyanate66090-36-6 Benzothiazole-2-carbonyl chloride67748-61-2

Elsewhere

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