p-Tolylsulfanyl-acetic acid methyl ester

Base Information

• Chemical Name: p-Tolylsulfanyl-acetic acid methyl ester
• CAS No.: 50397-67-6
• Molecular Formula: C₁₀H₁₂O₂S
• Molecular Weight: 196.27
• DSSTox Substance ID: DTXSID80472145
• Nikkaji Number: J951.175J
• Wikidata: Q82300935
• Mol file: 50397-67-6.mol

Synonyms:p-Tolylsulfanyl-acetic acid methyl ester;50397-67-6;Methyl 2-(4-methylphenyl)sulfanylacetate;methyl (4-tolylthio)acetate;DTXSID80472145;p-Tolylsulfanyl-aceticacidmethylester;AKOS008902771;Methyl [(4-methylphenyl)sulfanyl]acetate;METHYL 2-[(4-METHYLPHENYL)SULFANYL]ACETATE

Chemical Property of p-Tolylsulfanyl-acetic acid methyl ester

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 196.05580079
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SCC(=O)OC

Technology Process of p-Tolylsulfanyl-acetic acid methyl ester

There total 13 articles about p-Tolylsulfanyl-acetic acid methyl ester 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: 93.0%

methyl chloroacetate (96-34-4) + para-thiocresol (106-45-6) → methyl 2-(p-tolylthio)acetate (50397-67-6)

Guidance literature:

With sodium methylate; In methanol; for 48h; Ambient temperature;

Reference yield: 91.0%

2-[(4-methylphenyl)thio]acetic acid (3996-29-0) + carbonic acid dimethyl ester (616-38-6) → methyl 2-(p-tolylthio)acetate (50397-67-6)

Guidance literature:

With layered double hydroxide - supported L-methionine; at 180 ℃; for 6h; chemoselective reaction; Autoclave;

DOI:10.1002/chem.200902626

Reference yield: 88.0%

bromoacetic acid methyl ester (96-32-2) + para-thiocresol (106-45-6) → methyl 2-(p-tolylthio)acetate (50397-67-6)

Guidance literature:

With potassium carbonate; In acetonitrile; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1021/acs.orglett.9b03852

upstream raw materials:

methanol

2-[(4-methylphenyl)thio]acetic acid

methyl chloroacetate

para-thiocresol

Downstream raw materials:

methyl 2-(p-tolylsulfonyl)acetate

4-Methyl-phenylthioacetohydroxamsaeure

(Toluene-4-sulfinyl)-acetic acid methyl ester