4-Chloro-3-(chlorosulphonyl)benzoic acid

C₇H₄Cl₂O₄SCAS 2494-79-3255.06 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄Cl₂O₄S
Molar mass: 255.06 g/mol
Exact mass: 253.9207 Da
Melting point: 170–172 °C
Boiling point: 60–80 °C
logP: 1.97Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H318 Causes serious eye damage97.4% of notifiers

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

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number

2494-79-3

SMILES

O=C(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1

InChIKey

LYBQQYNSZYSUMT-UHFFFAOYSA-N

InChI

InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

4 names

4-Chloro-3-(chlorosulfonyl)benzoic acid
Benzoic acid, 4-chloro-3-(chlorosulfonyl)-
3-(Chlorosulfonyl)-4-chlorobenzoic acid
3-Carboxy-6-chlorobenzenesulfonyl chloride

Work with 4-Chloro-3-(chlorosulphonyl)benzoic acid

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chloro-3-sulfamoylbenzoic acid1205-30-767 % similar 3,4-Dichlorobenzoic acid51-44-560 % similar 3-(Chlorosulfonyl)benzoic acid4025-64-359 % similar 4-Chloro-3-methylbenzoic acid7697-29-258 % similar 4-(Chlorosulfonyl)benzoic acid10130-89-957 % similar 4-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid56447-54-256 % similar 4-Chloro-3-hydroxybenzoic acid34113-69-455 % similar 2,5-Dichlorobenzenesulfonyl chloride5402-73-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook