2-Chloro-p-toluenesulfochloride

C₇H₆Cl₂O₂SCAS 42413-03-6225.08 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₆Cl₂O₂S
Molar mass: 225.08 g/mol
Exact mass: 223.9466 Da
Melting point: 38 °C
logP: 2.58Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P260, P261, P264, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

42413-03-6

SMILES

Cc1ccc(S(=O)(=O)Cl)cc1Cl

InChIKey

GNYVVCRRZRVBDD-UHFFFAOYSA-N

InChI

InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3

Weigh it out

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

Names and synonyms

7 names

3-Chloro-4-methylbenzenesulfonyl chloride
Benzenesulfonyl chloride, 3-chloro-4-methyl-
3-Chloro-4-toluenesulfonyl chloride
3-Chloro-p-toluene sulfochloride
3-Chloro-4-methylbenzene-1-sulfonyl chloride
NSC 90118
2-Chlorotoluene-4-sulfonic acid chloride

Work with 2-Chloro-p-toluenesulfochloride

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

3,4-Dimethylbenzenesulfonyl chloride2905-30-870 % similar 3,4-Dichlorobenzenesulfonyl chloride98-31-767 % similar 3-Fluoro-4-methylbenzenesulfonyl chloride90260-13-262 % similar 3-Chloro-4-fluorobenzenesulphonyl chloride91170-93-359 % similar 2,4-Dichloro-5-methylbenzenesulfonyl chloride28286-86-458 % similar 4-Fluoro-3-methylbenzenesulfonyl chloride629672-19-157 % similar 4-Bromo-3-methylbenzene-1-sulfonyl chloride72256-93-057 % similar 4-Chloro-2,5-dimethylbenzenesulfonyl chloride88-49-356 % similar

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

Same formula

(4-Chlorophenyl)methanesulfonyl chloride6966-45-6 3-Chloro-2-methylbenzenesulfonyl chloride80563-86-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook