4-Sulfobenzoic acid

Base Information

• Chemical Name: 4-Sulfobenzoic acid
• CAS No.: 636-78-2
• Molecular Formula: C7H6O5S
• Molecular Weight: 202.188
• Hs Code.: 2916399090
• European Community (EC) Number: 861-634-9
• UNII: CTD9Y82JZH
• DSSTox Substance ID: DTXSID90979817
• Nikkaji Number: J135.893F
• Wikidata: Q27104148
• Metabolomics Workbench ID: 52019
• Mol file: 636-78-2.mol

Synonyms:4-sulfobenzoic acid;4-sulfobenzoic acid, calcium (2:1) salt;4-sulfobenzoic acid, magnesium (2:1) salt;4-sulfobenzoic acid, monoammonium salt;4-sulfobenzoic acid, monopotassium salt;4-sulfobenzoic acid, monosodium salt;4-sulfobenzoic acid, potassium salt;4-sulfobenzoic acid, sodium salt;para-sulfobenzoic acid;para-sulphobenzoic acid

Chemical Property of 4-Sulfobenzoic acid

Chemical Property:

• PSA: 100.05000
• Density: 1.62 g/cm³
• LogP: 1.71230
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 201.99359446
• Heavy Atom Count: 13
• Complexity: 281

Purity/Quality:

99%, ^*data from raw suppliers

4-Sulfobenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)S(=O)(=O)O

Technology Process of 4-Sulfobenzoic acid

There total 38 articles about 4-Sulfobenzoic 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: 99.5%

toluene-4-sulfonic acid (104-15-4) → 4-sulphobenzoic acid (636-78-2,97993-77-6)

Guidance literature:

With oxygen; nitric acid; at 180 ℃; for 0.138333h;

Reference yield: 67.0%

4-iodobenzoic acid (619-58-9) → 4-sulphobenzoic acid (636-78-2,97993-77-6)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; Aminoiminomethanesulfinic acid; In dimethyl sulfoxide; at 100 ℃; for 14h; Green chemistry;

DOI:10.1039/d0gc03135f

Reference yield:

ethanol (64-17-5) + sulfuric acid (7664-93-9) + water (7732-18-5) + toluene (108-88-3,15644-74-3,16713-13-6) → benzoic acid ethyl ester (93-89-0,99341-95-4) + 4-sulphobenzoic acid (636-78-2,97993-77-6) + benzaldehyde (100-52-7)

Guidance literature:

Electrolysis;

upstream raw materials:

4-(aminosulfonyl)-benzoic acid

sodium tosylate

toluene-4-sulfonic acid

toluene

Refernces

• 1、 Holmes, Thomas,Skalski, Thomas J. G.,Adamski, Michael,Holdcroft, Steven. "Stability of Hydrocarbon Fuel Cell Membranes: Reaction of Hydroxyl Radicals with Sulfonated Phenylated Polyphenylenes". . p. 1441 - 1449. Retrieved 2019.
• 2、 Zhang, Hui,Wang, Ming,Jiang, Xuefeng. "Sustainable access to sulfonic acids from halides and thiourea dioxide with air". supporting information. p. 8238 - 8242. Retrieved 2020/12/29.