4-Hydroxy-3-methoxybenzenesulfonic acid

Base Information

• Chemical Name: 4-Hydroxy-3-methoxybenzenesulfonic acid
• CAS No.: 7134-11-4
• Molecular Formula: C7H8O5S
• Molecular Weight: 204.204
• European Community (EC) Number: 230-434-8
• UNII: 6L00O0WHZR
• DSSTox Substance ID: DTXSID80991669
• Nikkaji Number: J227.235K
• Wikipedia: Guaiacolsulfonate
• Wikidata: Q5613302
• NCI Thesaurus Code: C123387
• ChEMBL ID: CHEMBL2110990
• Mol file: 7134-11-4.mol

Synonyms:guaiacolsulfonate potassium;guaiacolsulfonic acid;guaiacolsulfonic acid, monopotassium salt;potassium guaiacolsulfonate;Thiocol

Chemical Property of 4-Hydroxy-3-methoxybenzenesulfonic acid

Chemical Property:

• PSA: 104.27000
• Density: 1.516 g/cm³
• LogP: 1.32140
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 204.00924453
• Heavy Atom Count: 13
• Complexity: 255

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)S(=O)(=O)O)O
• Uses: 4-Hydroxy-3-methoxybenzenesulfonic Acid has been shown to have antitumor activity mice and rats inoculated with leukemia, adenocarcinoma, carcinosarcoma, and ovarian carcinoma cells.

Technology Process of 4-Hydroxy-3-methoxybenzenesulfonic acid

There total 3 articles about 4-Hydroxy-3-methoxybenzenesulfonic 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:

4-Hydroxy-3-methoxy-benzenesulfonic acid 2,4-dinitro-phenyl ester → 2,4-Dinitrophenol (51-28-5) + 4-hydroxy-3-methoxy-benzenesulfonic acid (7134-11-4)

Guidance literature:

With water; at 60 ℃; Rate constant; μ = 1.0, pH 5.8-13.0;

DOI:10.1021/jo961024k

Reference yield:

2-methoxy-phenol (90-05-1) → guaiacol-5-sulfonic acid (879-98-1) + 4-hydroxy-3-methoxy-benzenesulfonic acid (7134-11-4)

Guidance literature:

With sulfur trioxide; In nitromethane-d3; at 0 ℃; for 0.25h; Product distribution; (with 0.9 equiv. SO₃); other time;

Reference yield:

2-methoxy-phenol (90-05-1) → guaiacol-5-sulfonic acid (879-98-1) + 4-hydroxy-3-methoxy-benzenesulfonic acid (7134-11-4) + guaiacol-6-sulfonic acid

Guidance literature:

With sulfuric acid; In water; at 25 ℃; for 0.833333h; Rate constant; Product distribution; various reagent concentration, reaction times;

DOI:10.1002/recl.19881070405

upstream raw materials:

2-methoxy-phenol

Downstream raw materials:

3,4-dihydroxybenzenesulfonic acid

2-methoxy-4,6-dinitrophenol

Refernces

• 1、 Cerfontain, Hans,Coenjaarts, Norbert J.,Koeberg-Telder, Ankie. "Reactions of the dihydroxybenzenes and their methyl ethers with sulfur trioxide. The effect of initial sulfation on the sulfonation product distribution". . p. 7 - 13. Retrieved 2007/10/02.