3-Sulfobenzoic acid

Base Information

• Chemical Name: 3-Sulfobenzoic acid
• CAS No.: 121-53-9
• Deprecated CAS: 97993-76-5,856565-58-7
• Molecular Formula: C7H6O5S
• Molecular Weight: 202.188
• Hs Code.: 2916399090
• European Community (EC) Number: 204-478-3
• NSC Number: 2853
• UNII: 6CH69G5VTN
• DSSTox Substance ID: DTXSID6059528
• Nikkaji Number: J25.866K
• Wikidata: Q81976937
• Mol file: 121-53-9.mol

Synonyms:3-Sulfobenzoic acid;Benzoic acid, 3-sulfo-;121-53-9;m-Sulfobenzoic acid;3-Sulphobenzoic acid;M-CARBOXYBENZENESULFONIC ACID;Benzoic acid, m-sulfo-;Disodium 2-sulphonatobenzoate;AI3-16939;NSC 2853;NSC-2853;EINECS 204-478-3;EINECS 239-081-4;C7H6O5S.2Na;C7-H6-O5-S.2Na;3-sulfo-benzoic acid;starbld0019515;6CH69G5VTN;SCHEMBL135795;DTXSID6059528;NSC2853;o-Sulfobenzoic acid, monoammonium salt;CS-0529664;FT-0700662;AE-562/43458583;W-108454

Chemical Property of 3-Sulfobenzoic acid

Chemical Property:

• Melting Point: 135-140 °C
• Refractive Index: 1.612
• PKA: -0.99±0.15(Predicted)
• PSA: 100.05000
• Density: 1.62 g/cm³
• LogP: 1.71230
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 201.99359446
• Heavy Atom Count: 13
• Complexity: 289

Purity/Quality:

99%, ^*data from raw suppliers

3-SULFOBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)O
• Uses: 3-Sulfobenzoic Acid is used in preparation of Proline derivatives for inhibition of β-Lactamase. Derivative for surface-active agents.

Technology Process of 3-Sulfobenzoic acid

There total 33 articles about 3-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: 95.6%

3-Carboxybenzenesulfonyl chloride (4025-64-3) + chlorosulphonyl-benzoic acid (63914-81-8) → 3-sulfosalicylic acid (121-53-9)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; water;

Reference yield:

benzoyl sulfate (72021-45-5) → 2-sulfobenzoic acid (632-25-7) + 3-sulfosalicylic acid (121-53-9)

Guidance literature:

at 100 ℃;

Reference yield:

sulfuric acid (7664-93-9) + benzoic acid (65-85-0,8013-63-6) → 2-sulfobenzoic acid (632-25-7) + 3-sulfosalicylic acid (121-53-9) + 4-sulphobenzoic acid (636-78-2,97993-77-6)

Guidance literature:

Product distribution;

DOI:10.1557/JMR.2000.0401

upstream raw materials:

benzoyl sulfate

3-Carboxybenzenesulfonyl chloride

benzaldehyde-3-sulfonic acid

benzoyl chloride

Downstream raw materials:

3-nitro-5-sulfo-benzoic acid

3-Carboxyphenol

benzoic acid

3-chlorobenzoate

Refernces

• 1、 Ador,Oppenheim. "-". . p. 738. Retrieved 1870.
• 2、 Mitscherlich. "-". . . Retrieved 1834.
• 3、 -. "Process for preparing 3-sulfobenzoic acid and alkali metal salts thereof". . . Retrieved 2008/06/13.
• 4、 Evans, Brian J.,Doi, Joyce Takahashi,Musker, W. Kenneth. "THE AQUEOUS PERIODATE OXIDATION OF AROMATIC AND ALIPHATIC CARBOXYLIC ACID DISULFIDES". . p. 5 - 14. Retrieved 2007/10/02.