2-Methylbenzenesulfonic acid

Base Information

• Chemical Name: 2-Methylbenzenesulfonic acid
• CAS No.: 88-20-0
• Molecular Formula: C7H8O3S
• Molecular Weight: 172.205
• Hs Code.: 2904100000
• European Community (EC) Number: 201-809-3
• UNII: 4ZHF5BMF7N
• DSSTox Substance ID: DTXSID1045035
• Nikkaji Number: J44.083C
• Wikidata: Q27260715
• ChEMBL ID: CHEMBL3306053
• Mol file: 88-20-0.mol

Synonyms:2-methylbenzenesulfonic acid;88-20-0;2-Toluenesulfonic acid;Toluene-2-sulfonic acid;Benzenesulfonic acid, 2-methyl-;o-toluenesulfonic acid;Toluene-2-sulphonic acid;UNII-4ZHF5BMF7N;4ZHF5BMF7N;EINECS 201-809-3;toluenesulfonicacid;NSC-87381;O-TOLUENE SULFONIC ACID;toluensulfonic acid;o-Toluenesulfonicacid;toluene-sulfonic acid;toluene sulphonic acid;o-toluene-sulfonic acid;2-toluene-sulfonic acid;2-methylbenzenesulfonicacid;2-methylbenzenesulonic acid;ortho-toluene sulfonic acid;SCHEMBL1748;NCIOpen2_001232;2-methylbenzenesulphonic acid;25231-46-3;2-methylbenzene-1-sulfonic acid;CHEMBL3306053;DTXSID1045035;SCHEMBL10433745;CHEBI:173491;O-METHYLBENZENESULFONIC ACID;MFCD00069442;AKOS006272126;AM101460;AS-12852;FT-0613454;EN300-6736440;A862292;Q27260715;Z1198149968;B0001-401632

Chemical Property of 2-Methylbenzenesulfonic acid

Chemical Property:

• Melting Point: 67.5°C
• Refractive Index: 1.562
• Boiling Point: 272.52°C (rough estimate)
• PKA: -0.53±0.15(Predicted)
• PSA: 62.75000
• Density: 1.34 g/cm³
• LogP: 2.32250
• Water Solubility.: 488.9g/L(32.5 oC)
• 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:

99%, ^*data from raw suppliers

o-ToluenesulfonicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1S(=O)(=O)O
• Uses: Natural gas hydrate promotion capabilities of the hydrotope o-Toluenesulfonic Acid as an additive was investigated.

Technology Process of 2-Methylbenzenesulfonic acid

There total 43 articles about 2-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:

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;

Reference yield:

(3S,3aR,4S,6aR,9S,9aR,9bR)-4-Hydroxy-9-methyl-6-methylene-3-o-tolylsulfanylmethyl-octahydro-azuleno[4,5-b]furan-2,8-dione (248584-39-6) → grosheimin (22489-66-3) + o-toluenesulfonic acid (88-20-0)

Guidance literature:

With phosphate buffer; dihydrogen peroxide; In methanol; at 37 ℃; pH=7.4; Kinetics;

DOI:10.1016/S0223-5234(99)80100-7

Reference yield:

toluene (108-88-3,15644-74-3,16713-13-6) → o-toluenesulfonic acid (88-20-0) + toluene-4-sulfonic acid (104-15-4)

Guidance literature:

With mercurosulfate; sulfuric acid; sulfur trioxide;

upstream raw materials:

methanol

sodium methylate

ethanol

2-methylbenzene diazonium

Downstream raw materials:

Mesaconic acid

2-methylchlorobenzene

2-methylphenyl bromide

2-sulfobenzoic acid

Refernces

• 1、 -. "DSD acid preparation method". Paragraph 0069; 0070. . Retrieved 2017/11/03.
• 2、 Hajipour, Abdol R.,Mirjalili, Bi Bi F.,Zarei, Amin,Khazdooz, Leila,Ruoho. "A novel method for sulfonation of aromatic rings with silica sulfuric acid". . p. 6607 - 6609. Retrieved 2007/10/03.