[(4-Methoxybenzoyl)thio]acetic acid

Base Information

• Chemical Name: [(4-Methoxybenzoyl)thio]acetic acid
• CAS No.: 57436-45-0
• Molecular Formula: C₁₀H₁₀O₄S
• Molecular Weight: 226.253
• DSSTox Substance ID: DTXSID20481155
• Wikidata: Q82316405
• Mol file: 57436-45-0.mol

Synonyms:[(4-methoxybenzoyl)thio]acetic acid;57436-45-0;2-((4-Methoxybenzoyl)thio)acetic acid;2-(4-methoxybenzoyl)sulfanylacetic acid;2-(4-methoxybenzoylsulfanyl)acetic acid;{[(4-methoxyphenyl)carbonyl]sulfanyl}acetic acid;DTXSID20481155;MFCD09271333;2-((4-Methoxybenzoyl)thio)aceticacid;AKOS003394851;LS-05177;CS-0322902;A915054

Chemical Property of [(4-Methoxybenzoyl)thio]acetic acid

Chemical Property:

• PSA: 88.90000
• LogP: 1.65320
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.02997997
• Heavy Atom Count: 15
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

[(4-Methoxybenzoyl)thio]acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)SCC(=O)O

Technology Process of [(4-Methoxybenzoyl)thio]acetic acid

There total 2 articles about [(4-Methoxybenzoyl)thio]acetic 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-methoxy-benzoyl chloride (100-07-2) + mercaptoacetic acid (68-11-1) → p-Methoxybenzoylthioglykolsaeure (57436-45-0)

Guidance literature:

mercaptoacetic acid; With sodium hydrogencarbonate; In water; at 0 ℃; for 0.166667h;

4-methoxy-benzoyl chloride; With sodium hydrogencarbonate; In water; at 0 - 20 ℃;

With hydrogenchloride; In water;

DOI:10.1039/c2ob26928g

Reference yield:

4-Methoxy-S-carboxymethyl-thiobenzoesaeure-piperidinium (58547-63-0) → p-Methoxybenzoylthioglykolsaeure (57436-45-0)

Guidance literature:

With water; Ambient temperature;

DOI:10.1002/jps.2600650139

Reference yield:

1-hydroxy-pyrrolidine-2,5-dione (6066-82-6) + p-Methoxybenzoylthioglykolsaeure (57436-45-0) → N-hydroxysuccinimidyl (4-methoxyphenylcarbonylthio)acetate (1415995-80-0)

Guidance literature:

With diisopropyl-carbodiimide; In tetrahydrofuran; at 20 ℃; for 3h;

DOI:10.1039/c2ob26928g

upstream raw materials:

4-Methoxy-S-carboxymethyl-thiobenzoesaeure-piperidinium

4-methoxy-benzoyl chloride

mercaptoacetic acid

Downstream raw materials:

N-hydroxysuccinimidyl (4-methoxyphenylcarbonylthio)acetate