2-Hydroxy-3-methylbenzenesulfonic acid

Base Information

• Chemical Name: 2-Hydroxy-3-methylbenzenesulfonic acid
• CAS No.: 4016-01-7
• Deprecated CAS: 28571-78-0
• Molecular Formula: C7H8O4S
• Molecular Weight: 188.204
• Hs Code.: 2908999090
• European Community (EC) Number: 223-670-8
• UNII: 00J85O58VS
• DSSTox Substance ID: DTXSID6068729
• Nikkaji Number: J163.810F
• Wikidata: Q27231354
• Mol file: 4016-01-7.mol

Synonyms:2-hydroxy-3-methylbenzenesulfonic acid;4016-01-7;2-Hydroxy-3-methylbenzenesulphonic acid;o-Cresol-4(or 6)-sulfonic acid;o-Cresol-6-sulfonic acid;52277-26-6;00J85O58VS;Benzenesulfonic acid, 2(or 4)-hydroxy-3-methyl-;SCHEMBL21084;UNII-00J85O58VS;DTXSID6068729;EINECS 223-670-8;AKOS015897637;Benzenesulfonic acid, 2-hydroxy-3-methyl-;M-TOLUENESULFONIC ACID, 2-HYDROXY-;Q27231354

Chemical Property of 2-Hydroxy-3-methylbenzenesulfonic acid

Chemical Property:

• PSA: 82.98000
• Density: 1.482g/cm³
• LogP: 2.02810
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 188.01432991
• Heavy Atom Count: 12
• Complexity: 241

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Hydroxy-3-methylbenzenesulfonic acid

There total 4 articles about 2-Hydroxy-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:

ortho-cresol (95-48-7,77504-84-8) → 6-hydroxy-toluene-3-sulfonic acid (7134-04-5) + 2-hydroxy-toluene-3-sulfonic acid (4016-01-7)

Guidance literature:

With sulfur trioxide; In nitromethane; at 0 ℃; for 0.5h;

DOI:10.1002/recl.19881070606

Reference yield:

ortho-cresol (95-48-7,77504-84-8) → 6-hydroxy-toluene-3-sulfonic acid (7134-04-5) + 2-hydroxy-toluene-3,5-disulfonic acid (71552-44-8) + 2-hydroxy-toluene-3-sulfonic acid (4016-01-7)

Guidance literature:

With sulfuric acid; at 25 ℃; Rate constant; Product distribution; Mechanism; the sulphonation of various aromatic ethers and alcohols at variation of H₂SO₄ concentration;

Reference yield:

ortho-cresol (95-48-7,77504-84-8) → 2-hydroxy-toluene-3-sulfonic acid (4016-01-7)

Guidance literature:

With sulfuric acid;

upstream raw materials:

ortho-cresol

Downstream raw materials:

6-methyl-2,4-dinitrophenol

Refernces

• 1、 Goossens, Hans D.,Lambrechts, Hans J. A.,Cerfontain, Hans,Wit, Peter de. "Sulfonation and sulfation in reactions of C-methylated phenols and anisoles with sulfur trioxide. 4-Substituted phenyl hydrogen sulfates: effective reagents for transsulfonation". . p. 426 - 430. Retrieved 2007/10/02.
• 2、 Lambrechts, Hans J. A.,Schaasberg-Nienhuis, Zwaan R. H.,Cerfontain, Hans. "Aromatic Sulphonation. Part 92. Sulphonation of the Three Methylphenols and the Six Dimethylphenols in Concentrated Aqueous Sulphuric Acid; and the Isomerization of Some of the Resulting Sulphonic Acids and of m-Xylene-2- and o-Xylene-3-sulphonic Acid". . p. 669 - 676. Retrieved 2007/10/02.