Salicylsulfuric acid

Base Information

• Chemical Name: Salicylsulfuric acid
• CAS No.: 89-45-2
• Molecular Formula: C7H6O6S
• Molecular Weight: 218.187
• UNII: S4IXU1873O
• DSSTox Substance ID: DTXSID40436667
• Nikkaji Number: J4.302H
• Wikidata: Q27288585
• ChEMBL ID: CHEMBL1447491
• Mol file: 89-45-2.mol

Synonyms:2-(Sulfooxy)benzoic acid;Salicylsulfuric acid;89-45-2;Salicylic sulfate;Salicylic acid sulfate;2-sulfooxybenzoic Acid;Salicyl hydrogen sulfate;Benzoic acid, 2-(sulfooxy)-;Salicylic acid sulfuric acid ester;Salicylsulfuric acid [MI];UNII-S4IXU1873O;S4IXU1873O;2-(Sulfooxy)benzoicacid;sulfo-salicylic acid;salicylic acid, acid sulfate;SCHEMBL26647;2-Hydroxybenzoic acid sulfate;CHEMBL1447491;DTXSID40436667;CHEBI:134899;AKOS015856672;Q27288585

Chemical Property of Salicylsulfuric acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 109.28000
• Density: 1.704g/cm³
• LogP: 1.64720
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 217.98850908
• Heavy Atom Count: 14
• Complexity: 303

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

2-(Sulfooxy)benzoic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)O
• Uses: 2-(Sulfooxy)benzoic acid is a benzoic acid derivative with acetylcholinesterase inhibitory properties.

Technology Process of Salicylsulfuric acid

There total 2 articles about Salicylsulfuric 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:

salicylic acid (69-72-7,25496-36-0,8052-31-1) → sulfooxyphenylcarboxylic acid (89-45-2)

Guidance literature:

With pyridine; chlorosulphuric acid;

Reference yield:

2-carboxyphenyl phenyl sulphate (104733-04-2) → phenol sulfate (937-34-8) + sulfooxyphenylcarboxylic acid (89-45-2) + salicylic acid (69-72-7,25496-36-0,8052-31-1) + phenol (108-95-2,27073-41-2)

Guidance literature:

With aqueous buffer (pH 8.3); at 60 ℃; Rate constant; Product distribution; Mechanism; pH-rate profiles; effect of ionic strenght;

Reference yield:

sulfooxyphenylcarboxylic acid (89-45-2)

Guidance literature:

Hydrolyse; Kinetics;

DOI:10.1021/ja00975a027

upstream raw materials:

salicylic acid

2-carboxyphenyl phenyl sulphate

Refernces