Benzothiazole-2-carbonyl chloride

C8H4ClNOSCAS 67748-61-2197.64 g/mol

Open in Covalent MOL file
NSOCl
Acyl halide

Properties

Molecular formula
C8H4ClNOS
Molar mass
197.64 g/mol
Exact mass
196.9702 Da
logP
2.68Crippen estimate
Polar surface area
30.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number
67748-61-2
SMILES
C1=CC=C2C(=C1)N=C(S2)C(=O)Cl
InChIKey
AOIGQLLPWDXVGB-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClNOS/c9-7(11)8-10-5-3-1-2-4-6(5)12-8/h1-4H

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Names and synonyms

1 names
  • 1,3-Benzothiazole-2-carbonyl chloride

Work with Benzothiazole-2-carbonyl chloride

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-Acetylbenzothiazole1629-78-360 % similar 2-Methylbenzothiazole120-75-247 % similar 2-Chlorobenzothiazole615-20-347 % similar Benzo[B]thiophene-2-carbonyl chloride39827-11-745 % similar 2-(Chloromethyl)benzothiazole37859-43-143 % similar 1,3-Benzothiazole-2-carbaldehyde6639-57-243 % similar 2-Fluorobenzothiazole1123-98-443 % similar Accelerator DM120-78-543 % 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 3-Chlorobenzoyl isothiocyanate66090-36-6

Elsewhere

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