2,4,6-Trimethylbenzenesulfonic acid

Base Information

• Chemical Name: 2,4,6-Trimethylbenzenesulfonic acid
• CAS No.: 3453-83-6
• Molecular Formula: C9H12O3S
• Molecular Weight: 200.258
• Hs Code.: 2904100000
• European Community (EC) Number: 222-379-3
• NSC Number: 5233
• UNII: B7T8KN72DC
• DSSTox Substance ID: DTXSID20188076
• Nikkaji Number: J27.496H
• Wikidata: Q63409559
• Mol file: 3453-83-6.mol

Synonyms:3453-83-6;2,4,6-Trimethylbenzenesulfonic acid;2-Mesitylenesulfonic acid;Mesitylenesulfonic acid;Benzenesulfonic acid, 2,4,6-trimethyl-;Mesitylsulfonic acid;B7T8KN72DC;NSC-5233;EINECS 222-379-3;Mesitylene-2-sulfonic acid dihydrate;Mesitylene-2-sulphonic acid dihydrate;2,4,6-Trimethylbenzenesulfonicacid;UNII-B7T8KN72DC;Mesitylene-2-sulphonic acid;SCHEMBL23788;LXFQSRIDYRFTJW-UHFFFAOYSA-;DTXSID20188076;NSC5233;NSC 5233;AKOS000291438;2,4,6-trimethylbenzene-1-sulfonic acid;AS-81341;FT-0612777;E83363;W-106730;Q63409559;tert-butyl 2-(4-(cyclopentylcarbamoyl)piperidin-1-yl)nicotinate

Chemical Property of 2,4,6-Trimethylbenzenesulfonic acid

Chemical Property:

• Melting Point: 55-57 °C(lit. )
• Refractive Index: 1.545
• PKA: -0.29±0.50(Predicted)
• Flash Point: >230 °F
• PSA: 62.75000
• Density: 1.243 g/cm³
• LogP: 2.93930
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 200.05071541
• Heavy Atom Count: 13
• Complexity: 253

Purity/Quality:

98% ^*data from raw suppliers

2-Mesitylenesulfonyl chloride 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 22-26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)O)C

Technology Process of 2,4,6-Trimethylbenzenesulfonic acid

There total 37 articles about 2,4,6-Trimethylbenzenesulfonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

2,4,6-Trimethyl-1-benzolsulfonsaeure-trimethylsilylester (81292-92-4) → mesitylene sulfonic acid (3453-83-6)

Guidance literature:

With hydrogenchloride; at 0 ℃; for 0.3h;

Reference yield: 95.0%

mesitylenesulfonylhydroxylamine (36016-40-7) + acetaldehyde (75-07-0,9002-91-9) → mesitylene sulfonic acid (3453-83-6) + acetonitrile (75-05-8,26809-02-9)

Guidance literature:

In dichloromethane; at 20 ℃; for 16h; Product distribution;

DOI:10.1007/BF00952389

Reference yield:

dimesityl ketone (5623-45-0) → mesitylenecarboxylic acid (480-63-7) + mesitylene sulfonic acid (3453-83-6) + 1,3,5-trimethyl-benzene (108-67-8)

Guidance literature:

With sulfuric acid; at 25 ℃; Kinetics; Rate constant; Thermodynamic data; ΔH(excit.), ΔS(excit.), ΔG(excit.);

DOI:10.1039/P29800000835

upstream raw materials:

1,3,5-trimethyl-benzene

2,4,6-trimethylbenzenesulfonamide

2-mesitylenesulphonyl chloride

mesitylenecarboxylic acid

Downstream raw materials:

2,3,4,5-tetramethylbenzene-1-sulfonic acid

1,2,3,5-tetramethylbenzene-4-sulfonic acid

1,2,3,4,5-pentamethylbenzene-6-sulfonic acid

iodomesitylene

Refernces

• 1、 Alavijeh, Masoumeh Karimi,Amini, Mostafa M.,Notash, Behrouz,Mohammadnezhad, Gholamhossein. "Formation of a potassium coordination polymer based on a novel 2-sulfono-benzene-1,3,5-tricarboxylic acid: Synthesis, characterization, and application of the organocatalyst in CO2 cycloaddition reaction". . . Retrieved 2021.
• 2、 Moosavi-Zare, Ahmad Reza,Zolfigol, Mohammad Ali,Noroozizadeh, Ehsan. "Regioselective Sulfonation of Aromatic Compounds over 1,3-Disulfonic Acid Imidazolium Chloride under Aqueous Media". . p. 1682 - 1684. Retrieved 2016/07/06.