2,4,6-Trimethylbenzenesulfonic acid

HCID 76992CAS 3453-83-6

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C)c(S(=O)(=O)O)c(C)c1
InChIKey: LXFQSRIDYRFTJW-UHFFFAOYSA-N
Molecular formula: C9H12O3S
Average molar mass: 200.26 g/mol
Monoisotopic mass: 200.05071524

Overview

See also: Mesitylene-2-sulphonic acid, dihydrate (annotation moved to).

Names & identifiers

Preferred name: 2,4,6-Trimethylbenzenesulfonic acid
IUPAC: 2,4,6-trimethylbenzenesulfonic acid
English name: 2,4,6-Trimethylbenzenesulfonic acid
Molecular formula: C9H12O3S
Molecular weight: 200.25

Names & synonyms

2,4,6-Trimethylbenzenesulfonic acidLXFQSRIDYRFTJW-UHFFFAOYSA-RefChem:442959InChI=1/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)3453-83-62-Mesitylenesulfonic acidMesitylenesulfonic acidBenzenesulfonic acid, 2,4,6-trimethyl-Mesitylsulfonic acidB7T8KN72DC2,4,6-trimethylbenzene-1-sulfonic acidNSC-5233

Show more names

2,4,6-Trimethylbenzenesulfonyl chloride2-MESITYLENESULFONYL CHLORIDEMTS-CLMesitylenesulfonate2-Methanesulfonylchloride2-MESITYLENE SULPHONIC ACID2-MESITYLENSULFONYL CHLORIDEMESITYLENESULFONIC ACID 78+%MESITYLENESULPHONYL CHLORIDE

Mesitylene-2-sulfonic acid dihydrateA1IRHMFCD001495352,4,6-TrimethylbenzenesulfonicacidEINECS 222-379-3Mesitylene-2-sulphonic acid dihydrateUNII-B7T8KN72DCMesitylene-2-sulphonic acid

Database identifiers

CAS: 3453-83-6
PubChem CID: 76992
DTXSID: DTXSID20188076
UNII: B7T8KN72DC
Nikkaji: J27.496H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 55 · 55-57 °C(lit.)
Density: 1.243 · 1.243±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Sealed in dry,2-8°C
pka: -0.29 · -0.29±0.50(Predicted)
InChI: InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)
InChIKey: LXFQSRIDYRFTJW-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=C(C)C=C(C)C=C1C
CAS DataBase Reference: 3453 · 3453-83-6(CAS DataBase Reference)
FDA UNII: 7 T8KN72DC · B7T8KN72DC
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 22 · 22-26-27-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
RTECS: 8930000 · DB8930000
F: 10 · 10-21
HazardClass: 8 · 8
PackingGroup: III

Safety & regulation

Safety data

F: 10-21
wgk: 3
rtecs: DB8930000
ridadr: UN 3261 8/PG 2
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 22-26-27-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501

Chemistry & industry

Applications

Uses2-Methylsulfonyl chloride is an important organic compound. It is used in the production of methanesulfonic acid and many pharmaceutical and pesticide intermediates.