2-Hydroxy-4-methylbenzenesulfonic acid

Base Information

• Chemical Name: 2-Hydroxy-4-methylbenzenesulfonic acid
• CAS No.: 22356-80-5
• Molecular Formula: C7H8 O4 S
• Molecular Weight: 188.204
• Hs Code.: 2908999090
• European Community (EC) Number: 244-933-3
• UNII: TEU858WC2W
• DSSTox Substance ID: DTXSID90176889
• Nikkaji Number: J163.814I
• Wikidata: Q27289932
• Mol file: 22356-80-5.mol

Synonyms:2-Hydroxy-4-methylbenzenesulfonic acid;22356-80-5;2-Hydroxy-4-methylbenzenesulphonic acid;UNII-TEU858WC2W;EINECS 244-933-3;TEU858WC2W;p-Toluenesulfonic acid, 2-hydroxy;DTXSID90176889;METACRESOL-6-SULFONIC ACID;6-sulfo-m-cresol;m-Cresol-6-sulfonic acid;SCHEMBL942110;DTXCID8099380;MFCD00129946;2-Hydroxy-4-methylbenzenesulfonicacid;AS-49868;N11832;Q27289932

Chemical Property of 2-Hydroxy-4-methylbenzenesulfonic acid

Chemical Property:

• Melting Point: 97 °C - 100 °C
• PKA: -0.43±0.50(Predicted)
• PSA: 82.98000
• Density: 1.482g/cm³
• LogP: 2.02810
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: Methanol (Slightly), Water (Slightly)
• 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:

95-99% ^*data from raw suppliers

2-Hydroxy-4-methylbenzenesulfonicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)S(=O)(=O)O)O
• Uses: 2-Hydroxy-4-methylbenzenesulfonic Acid is a by-product during the synthesis of 4-Hydroxy-2-methylbenzenesulfonic Acid (H972825), which is derived from m-Cresol (C781915), one of the components that make up liquid rice hull smoke, and may contribute to its anti-inflammatory effects in mice.

Technology Process of 2-Hydroxy-4-methylbenzenesulfonic acid

There total 13 articles about 2-Hydroxy-4-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: 80.2%

5-chloro-2-hydroxy-4-methylbenzenesulfonic acid (40677-43-8) → 2-hydroxy-4-methylbenzenesulfonic acid (22356-80-5)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In water; at 20 ℃; for 288h; Concentration; Reagent/catalyst;

Reference yield: 78.3%

5-bromo-2-hydroxy-4-methylbenzenesulfonic acid → 2-hydroxy-4-methylbenzenesulfonic acid (22356-80-5)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; potassium hydroxide; In water; at 20 ℃; for 4h;

Reference yield:

→ 4,5-dihydro-1,3-oxazol (504-77-8) + 2-hydroxy-4-methylbenzenesulfonic acid (22356-80-5)

Guidance literature:

upstream raw materials:

3-methyl-phenol

3-methylphenol-2-sulphonic acid

sulfuric acid

4-Chloro-3-methylphenol

Downstream raw materials:

5-hydroxy-toluene-2,4-disulfonic acid

3-methoxy-4-sulfo-benzoic acid

1-bromo-2-methoxy-4-methylbenzene

2-bromo-5-methylphenol

Refernces

• 1、 -. "Intermediates for making HIV-protease inhibitors". . . Retrieved 2008/06/13.
• 2、 Sharma,Chand, Tek. "Synthesis of (±) curcuphenol and (±)-β-sesquiphellandrene". . p. 553 - 556. Retrieved 2007/10/03.