3-Methylbenzenesulfonic acid

Base Information

• Chemical Name: 3-Methylbenzenesulfonic acid
• CAS No.: 617-97-0
• Molecular Formula: C7H8 O3 S
• Molecular Weight: 172.205
• European Community (EC) Number: 836-018-8
• UNII: 07F29K368Y
• DSSTox Substance ID: DTXSID50860555
• Nikkaji Number: J44.084A
• Wikidata: Q27236302
• Mol file: 617-97-0.mol

Synonyms:3-methylbenzenesulfonic acid;617-97-0;m-toluenesulfonic acid;Toluene-3-sulfonic acid;3-methylbenzene-1-sulfonic acid;Benzenesulfonic acid, 3-methyl-;UNII-07F29K368Y;07F29K368Y;meta-toluene sulfonic acid;3-methylbenzenesulfonicacid;M-TOLUENESULPHONIC ACID MONOHYDRATE, 97;NCIOpen2_001230;SCHEMBL136546;TOLUENE-M-SULFONIC ACID;DTXSID50860555;M-METHYLBENZENESULFONIC ACID;AKOS015940133;AM101033;AS-64317;CS-0240048;FT-0629013;EN300-223515;A918523;Q27236302;Z1222423483

Chemical Property of 3-Methylbenzenesulfonic acid

Chemical Property:

• Melting Point: 155-156℃
• PKA: -0.53±0.15(Predicted)
• PSA: 62.75000
• Density: 1.340
• LogP: 2.32250
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 172.01941529
• Heavy Atom Count: 11
• Complexity: 214

Purity/Quality:

98%Min ^*data from raw suppliers

3-Methylbenzenesulfonicacid 95+% ^*data from reagent suppliers

Safty Information:

• Statements: R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)S(=O)(=O)O
• Uses: 3-?Methylbenzenesulfoni?c Acid was one of the major biodegradation product from azo dyes in fungal degradation by capillary electrophoresis.

Technology Process of 3-Methylbenzenesulfonic acid

There total 28 articles about 3-Methylbenzenesulfonic 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: 80.0%

toluene-3-thiol (108-40-7) → m-toluenesulfonic acid (617-97-0)

Guidance literature:

With tetrakis(pyridine)silver(II) peroxodisulfate; In acetonitrile; for 2h; Heating;

DOI:10.1246/bcsj.65.2878

Reference yield: 65.0%

m-methylphenylallyl thioether (77102-55-7) → m-toluenesulfonic acid (617-97-0)

Guidance literature:

With tetrakis(pyridine)silver(II) peroxodisulfate; In acetonitrile; for 2.5h; Heating;

DOI:10.1246/bcsj.65.2878

Reference yield:

toluene (108-88-3,15644-74-3,16713-13-6) → 3-methylphenylsulfonyl chloride (1899-93-0) + m-toluenesulfonic acid (617-97-0) + o-toluenesulfonic acid (88-20-0) + toluene-4-sulfonic acid (104-15-4) + p-toluenesulfonyl chloride (98-59-9) + Toluene-2-sulfonyl chloride (133-59-5)

Guidance literature:

With chlorosulfonic acid; at 25 ℃; for 1.5h; Product distribution;

upstream raw materials:

ethanol

sodium ethanolate

5-methyl-2-diazobenzenesulphonic acid

3-methylbenzene diazonium

Downstream raw materials:

o-toluenesulfonic acid

toluene-4-sulfonic acid

toluene

3-methylphenylsulfonyl chloride

Refernces

• 1、 Fardella, Giuseppe,Barbetti, Paolo,Grandolini, Giuliano,Chiappini, Ione,Ambrogi, Valeria,Scarcia, Vito,Furlani Candiani, Ariella. "Phenylthio-derivatives of α-methylene-γ-lactones as pro-drugs of cytotoxic agents". . p. 515 - 523. Retrieved 2007/10/03.
• 2、 Wagenaar, Anno,Kirby, Anthony J.,Engberts, Jan B. F. N.. "Acid-catalyzed hydrolysis of benzenesulfonamides. Rate enhancements by ortho-alkyl substituents". . p. 203 - 205. Retrieved 2007/10/02.