2-benzoylsulfanylacetic Acid

Base Information

• Chemical Name: 2-benzoylsulfanylacetic Acid
• CAS No.: 6398-74-9
• Molecular Formula: C9H8O3S
• Molecular Weight: 196.227
• ChEMBL ID: CHEMBL3221592
• DSSTox Substance ID: DTXSID80408500
• Nikkaji Number: J646.125E
• Wikidata: Q82213991
• Mol file: 6398-74-9.mol

Synonyms:2-(benzoylsulfanyl)acetic acid

Chemical Property of 2-benzoylsulfanylacetic Acid

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.01941529
• Heavy Atom Count: 13
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)SCC(=O)O

Technology Process of 2-benzoylsulfanylacetic Acid

There total 17 articles about 2-benzoylsulfanylacetic 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: 99.0%

benzoyl chloride (98-88-4) + mercaptoacetic acid (68-11-1) → S-benzoylthioglycolic acid (6398-74-9)

Guidance literature:

With triethylamine; In water; acetonitrile; for 4h;

Reference yield: 97.0%

1-benzoyl-1H-benzotriazole (4231-62-3) + mercaptoacetic acid (68-11-1) → S-benzoylthioglycolic acid (6398-74-9)

Guidance literature:

With triethylamine; In water; acetonitrile; at 25 ℃; for 1h;

DOI:10.1055/s-2004-829126

Reference yield:

(α-carboxymethylsulfanyl-benzylidene)-dimethyl-ammonium; bromide → S-benzoylthioglycolic acid (6398-74-9) + mercaptoacetic acid (68-11-1) + N,N-dimethylbenzamide (611-74-5)

Guidance literature:

upstream raw materials:

1-methyl-4-nitrosobenzene

benzoyl chloride

mercaptoacetic acid

chloroacetic acid

Downstream raw materials:

mercaptoacetic acid

benzoic acid

N⁽²⁾-ethoxythiocarbonyl benzoic acid hydrazide

N,N'-bis((S-benzylthio)acetamido)ethanediamine-1,2

Refernces

• 1、 Basu, Basudeb,Paul, Susmita,Nanda, Ashis K.. "Silica-promoted facile synthesis of thioesters and thioethers: A highly efficient, reusable and environmentally safe solid support". experimental part. p. 767 - 771. Retrieved 2010/09/05.
• 2、 Katritzky, Alan R.,Shestopalov, Aleksandr A.,Suzuki, Kazuyuki. "A new convenient preparation of thiol esters utilizing N-acylbenzotriazoles". . p. 1806 - 1813. Retrieved 2007/10/03.