3,4-dimethylbenzenesulfonic Acid

Base Information

• Chemical Name: 3,4-dimethylbenzenesulfonic Acid
• CAS No.: 618-01-9
• Molecular Formula: C8H10O3S
• Molecular Weight: 186.232
• DSSTox Substance ID: DTXSID7048031
• Nikkaji Number: J62.918I
• Wikidata: Q72469382
• ChEMBL ID: CHEMBL1624040
• Mol file: 618-01-9.mol

Synonyms:3,4-dimethylbenzenesulfonic Acid;618-01-9;3,4-Dimethyl-benzenesulfonic acid;Xylenesulfonic Acid Sodium Salt;Benzenesulfonic acid, 3,4-dimethyl-;3,4-dimethylbenzene-1-sulfonic acid;methyl p-toluenesulfonic acid;SCHEMBL83885;3,4-Dimethylbenzesulfonic acid;3,4-dimethylbenzenesulfonicAcid;CHEMBL1624040;DTXSID7048031;WYCOJIVDCGJKDB-UHFFFAOYSA-N;3-DIMETHYLSULFAMOYL-BENZOICACID;AKOS006275416;AM101035;EN300-343761;A913526

Chemical Property of 3,4-dimethylbenzenesulfonic Acid

Chemical Property:

• Melting Point: 81-83oC
• PSA: 62.75000
• Density: 1.286
• LogP: 2.63090
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 186.03506535
• Heavy Atom Count: 12
• Complexity: 240

Purity/Quality:

98% ^*data from raw suppliers

3,4-Dimethylbenzenesulfonicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4-dimethylbenzenesulfonic Acid

There total 13 articles about 3,4-dimethylbenzenesulfonic 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: 100.0%

L-tert-leucine·3,4-dimethylbenzenesulfonate → L-tert-Leucine (20859-02-3) + 3,4-dimethylbenzenesulfonic acid (618-01-9)

Guidance literature:

In water; at 30 - 45 ℃; Product distribution / selectivity;

Reference yield: 93.0%

o-xylene (95-47-6) → 3,4-dimethylbenzenesulfonic acid (618-01-9)

Guidance literature:

With dipyridinium dichromate; sodium hydrogensulfite; In neat (no solvent); at 100 ℃; for 0.0416667h; under 1500.15 Torr; Reagent/catalyst; Microwave irradiation;

DOI:10.1080/10426507.2020.1782909

Reference yield:

→ 3,4-dimethylbenzenesulfonic acid (618-01-9)

Guidance literature:

With sodium amalgam;

upstream raw materials:

o-xylene

3,4-dimethyl-benzenesulfinic acid

sulfuric acid

2,3-dimethylbenzenesulfonic acid

Downstream raw materials:

o-xylene

benzene-1,2-dicarboxylic acid

2-(tert-butoxy)-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol

3,4-dimethyl-benzenesulfinic acid

Refernces

• 1、 Fatima, Touheeth,Duguta, Govardhan,Purugula, Venkanna,Yelike, Hemanth Sriram,Kamatala, Chinna Rajanna. "Cornforth and Corey-Suggs reagents as efficient catalysts for sulfonation of aromatic and heteroaromatic compounds using NaHSO3 under solvent free and microwave conditions". . p. 1001 - 1006. Retrieved 2020/07/27.
• 2、 -. "ISOINDOLINE COMPOSITIONS AND METHODS FOR TREATING NEURODEGENERATIVE DISEASE". Paragraph 0533; 0540. . Retrieved 2015/09/23.