4-Chlorobenzenesulfonic acid

C6H5ClO3SCAS 98-66-8192.61 g/mol

Open in Covalent MOL file
OSOOHCl
Aryl halideSulfonic acid

Properties

Molecular formula
C6H5ClO3S
Molar mass
192.61 g/mol
Exact mass
191.9648 Da
Melting point
67 °C
logP
1.59Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 61 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, P501

Identifiers

CAS number
98-66-8
SMILES
O=S(=O)(O)c1ccc(Cl)cc1
InChIKey
RJWBTWIBUIGANW-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)

Weigh it out

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

Names and synonyms

6 names
  • Benzenesulfonic acid, 4-chloro-
  • Benzenesulfonic acid, p-chloro-
  • p-Chlorobenzenesulfonic acid
  • p-Chlorophenylsulfonic acid
  • Benzene-1-chloro-4-sulfonic acid
  • NSC 9914

Work with 4-Chlorobenzenesulfonic 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 Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Potassium p-chlorobenzenesulfonate78135-07-6Salt

Similar compounds

(1,1'-Biphenyl)-4,4'-disulfonic acid5314-37-463 % similar 4-Hydroxybenzenesulfonic acid98-67-958 % similar 4,4′-Dichlorodiphenyl sulfone80-07-956 % similar Benzenesulfonic acid98-11-356 % similar p-Toluenesulfonic acid104-15-456 % similar Sulfanilic acid121-57-356 % similar 4-Iodobenzenesulphonic acid13035-63-756 % similar 4-Fluorobenzenesulfonic acid368-88-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook