4-[4-(Methylthio)phenyl]-4-oxobutanoic acid

Base Information

• Chemical Name: 4-[4-(Methylthio)phenyl]-4-oxobutanoic acid
• CAS No.: 7028-67-3
• Molecular Formula: C11H12O3S
• Molecular Weight: 224.28
• Hs Code.: 2930909090
• European Community (EC) Number: 670-934-7
• DSSTox Substance ID: DTXSID00366315
• Wikidata: Q82151462
• Mol file: 7028-67-3.mol

Synonyms:7028-67-3;4-[4-(methylthio)phenyl]-4-oxobutanoic acid;3-(4-Methylthiobenzoyl)propionic acid;4-(4-(Methylthio)phenyl)-4-oxobutanoic acid;4-(4-methylsulfanylphenyl)-4-oxobutanoic acid;4-[4-(methylsulfanyl)phenyl]-4-oxobutanoic acid;4-oxo-4-(4-thiomethylphenyl)butyric acid;3-(4-Methylthiobezoyl)propionic acid;MFCD00082636;SCHEMBL5717808;DTXSID00366315;BFZJEFYDHMQRGJ-UHFFFAOYSA-N;HMS1719B15;AKOS001083739;FS-4599;4-(4-methlythiophenyl)-4-oxobutanoic acid;CS-0222141;FT-0636337;EN300-11051;4-[4-(Methylthio)phenyl]-4-oxo-butanoic Acid;A836827;SR-01000058773;SR-01000058773-1;Z57032596

Chemical Property of 4-[4-(Methylthio)phenyl]-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 1.32E-08mmHg at 25°C
• Melting Point: 151-155 °C
• Boiling Point: 442.4 °C at 760 mmHg
• Flash Point: 221.4 °C
• PSA: 79.67000
• Density: 1.26 g/cm³
• LogP: 2.45600
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 224.05071541
• Heavy Atom Count: 15
• Complexity: 232

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-Methylthiobenzoyl)propionic acid 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)C(=O)CCC(=O)O

Technology Process of 4-[4-(Methylthio)phenyl]-4-oxobutanoic acid

There total 2 articles about 4-[4-(Methylthio)phenyl]-4-oxobutanoic 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: 79.0%

succinic acid anhydride (108-30-5) + methyl-phenyl-thioether (100-68-5) → 4-(4-methylsulfanyl-phenyl)-4-oxo-butyric acid (7028-67-3)

Guidance literature:

With aluminum (III) chloride; In 1,2-dichloro-ethane; at 15 - 20 ℃; Cooling;

DOI:10.1021/op034173v

Reference yield:

→ 4-(4-methylsulfanyl-phenyl)-4-oxo-butyric acid (7028-67-3)

Guidance literature:

Methyl-phenyl-sulfid, Bernsteinsaeure-anhydrid, AlCl3;

Reference yield: 94.0%

4-(4-methylsulfanyl-phenyl)-4-oxo-butyric acid (7028-67-3) → 4-(4-methylsulfanyl-phenyl)butyric acid (116174-33-5)

Guidance literature:

With triethylsilane; trifluoroacetic acid; at 0 ℃; for 17h;

DOI:10.1016/j.ejmech.2011.02.010

upstream raw materials:

succinic acid anhydride

methyl-phenyl-thioether

Downstream raw materials:

4-(4-methylsulfanyl-phenyl)butyric acid

4-(4-chloro-benzyl)-7-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one

(S)-N-[[3-(3-fluoro-4-morpholinylphenyl)-2-oxo-5-oxazolidinyl]methyl]-4-oxo-4-(4-thiomethyl)phenylbutanamide

Refernces

• 1、 Srinivas,Haricharan Raju,Acharyulu, Palle V. R.. "A simple procedure for the isolation of γ-oxobenzenebutanoic acid derivatives: Application to the synthesis of fenbufen". . p. 291 - 292. Retrieved 2013/09/04.