3-(Aminosulfonyl)-4-chlorobenzoyl chloride

C₇H₅Cl₂NO₃SCAS 70049-77-3254.08 g/mol

Open in Covalent MOL file

Acyl halide Aryl halide Sulfonamide

Properties

Molecular formula: C₇H₅Cl₂NO₃S
Molar mass: 254.08 g/mol
Exact mass: 252.9367 Da
Melting point: 158–160 °C
logP: 1.37Crippen estimate
Polar surface area: 77.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed26.7% of notifiers
H315 Causes skin irritation60% of notifiers
H317 May cause an allergic skin reaction26.7% of notifiers
H318 Causes serious eye damage26.7% of notifiers
H319 Causes serious eye irritation60% of notifiers
H341 Suspected of causing genetic defects26.7% of notifiers

Aggregated from 15 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

70049-77-3

SMILES

NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl

InChIKey

SCYSJFKWFQZRJW-UHFFFAOYSA-N

InChI

InChI=1S/C7H5Cl2NO3S/c8-5-2-1-4(7(9)11)3-6(5)14(10,12)13/h1-3H,(H2,10,12,13)

Weigh it out

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

Names and synonyms

3 names

Benzoyl chloride, 3-(aminosulfonyl)-4-chloro-
Benzoyl chloride, 4-chloro-3-sulfamoyl-
4-Chloro-3-sulfamoylbenzoyl chloride

Work with 3-(Aminosulfonyl)-4-chlorobenzoyl 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

4-Chloro-3-sulfamoylbenzoic acid1205-30-767 % similar 3,4-Dichlorobenzoyl chloride3024-72-457 % similar 2-Chlorobenzenesulfonamide6961-82-653 % similar 2-Chloro-5-nitrobenzenesulfonamide96-72-048 % similar 3-Chloro-4-fluorobenzoyl chloride65055-17-648 % similar 4-Chloro-3-nitrobenzoyl chloride38818-50-747 % similar Isophthaloyl chloride99-63-846 % similar 4-Chloro-5-sulfamoylsalicylic acid14556-98-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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