2-Chloro-4-cyanobenzene-1-sulfonyl chloride

C₇H₃Cl₂NO₂SCAS 254749-11-6236.07 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃Cl₂NO₂S
Molar mass: 236.07 g/mol
Exact mass: 234.9262 Da
logP: 2.14Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

254749-11-6

SMILES

C1=CC(=C(C=C1C#N)Cl)S(=O)(=O)Cl

InChIKey

GNJOWOAPHOFJBW-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NO2S/c8-6-3-5(4-10)1-2-7(6)13(9,11)12/h1-3H

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Names and synonyms

1 names

2-Chloro-4-cyanobenzenesulfonyl chloride

Work with 2-Chloro-4-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

2-Chlorobenzenesulfonyl chloride2905-23-958 % similar 2,4-Dichlorobenzenesulfonyl chloride16271-33-357 % similar 3-Cyanobenzene-1-sulfonyl chloride56542-67-757 % similar 3,4-Dichlorobenzonitrile6574-99-855 % similar 4-Bromo-2-chlorobenzenesulfonyl chloride351003-52-654 % similar 2-Chloro-4-fluorobenzenesulfonyl chloride85958-57-254 % similar 2,4,5-Trichlorobenzenesulfonyl chloride15945-07-050 % similar 2-Chloro-4-(trifluoromethyl)benzenesulfonyl chloride175205-54-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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