4-Chlorobenzenesulfonyl isocyanate

C₇H₄ClNO₃SCAS 5769-15-3217.62 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₄ClNO₃S
Molar mass: 217.62 g/mol
Exact mass: 216.9600 Da
logP: 1.36Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled11.4% of notifiers

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

Precautionary statements

P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P342+P316, P362+P364, P363, P403, P405, P501

Identifiers

CAS number

5769-15-3

SMILES

C1=CC(=CC=C1S(=O)(=O)N=C=O)Cl

InChIKey

JGHDVROWMPBQSR-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClNO3S/c8-6-1-3-7(4-2-6)13(11,12)9-5-10/h1-4H

Weigh it out

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

Work with 4-Chlorobenzenesulfonyl isocyanate

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

Benzenesulfonyl isocyanate2845-62-763 % similar p-Toluenesulfonyl isocyanate4083-64-163 % similar 4-Chlorophenyl isocyanate104-12-148 % similar 4,4′-Dichlorodiphenyl sulfone80-07-947 % similar 4-Chlorobenzenesulfonyl chloride98-60-244 % similar 4,4′-Bis[(4-chlorophenyl)sulfonyl]-1,1′-biphenyl22287-56-542 % similar 1-Chloro-4-(methylsulfonyl)benzene98-57-742 % similar 4-Chlorobenzenesulfonamide98-64-642 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chlorobenzenesulfonyl isocyanate64900-65-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook