3-Cyanobenzene-1-sulfonyl chloride

C₇H₄ClNO₂SCAS 56542-67-7201.62 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₇H₄ClNO₂S
Molar mass: 201.62 g/mol
Exact mass: 200.9651 Da
logP: 1.49Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed14.6% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction81.2% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

56542-67-7

SMILES

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

InChIKey

BHNRGBRMCNHNQD-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H

Weigh it out

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

Work with 3-Cyanobenzene-1-sulfonyl 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

1,3-Benzenedisulfonyl dichloride585-47-762 % similar 2-Chloro-4-cyanobenzene-1-sulfonyl chloride254749-11-657 % similar 3-Chlorobenzenesulfonyl chloride2888-06-455 % similar Benzenesulfonyl chloride98-09-953 % similar 3-Fluorobenzenesulfonyl chloride701-27-953 % similar Isophthalonitrile626-17-552 % similar M-Toluenesulfonyl chloride1899-93-051 % similar 3-Bromobenzenesulfonyl chloride2905-24-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Cyanobenzenesulphonyl chloride69360-26-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook