2-Chlorobenzenesulfonyl isocyanate

C₇H₄ClNO₃SCAS 64900-65-8217.62 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
Boiling point: 160–164 °C (at 14 Torr)
logP: 1.36Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

64900-65-8

SMILES

O=C=NS(=O)(=O)c1ccccc1Cl

InChIKey

LALCDSDHLXWTTL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

2-Chlorobenzene-1-sulfonyl isocyanate
Benzenesulfonyl isocyanate, 2-chloro-
o-Chlorobenzenesulfonyl isocyanate
(o-Chlorophenyl)sulfonyl isocyanate
(2-Chlorophenyl)sulfonyl isocyanate
1-Chloro-2-(isocyanatosulfonyl)benzene

Work with 2-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

2-Toluenesulfonyl isocyanate32324-19-960 % similar Benzenesulfonyl isocyanate2845-62-755 % similar 2-(Trifluoromethoxy)benzenesulfonyl isocyanate99722-81-351 % similar 2-Chlorobenzenesulfonyl chloride2905-23-947 % similar 2-Chlorophenyl isocyanate3320-83-046 % similar 2-Chlorobenzenesulfonamide6961-82-646 % similar 2,6-Dichlorophenyl isocyanate39920-37-144 % similar p-Toluenesulfonyl isocyanate4083-64-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chlorobenzenesulfonyl isocyanate5769-15-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook