alpha-Methyl-3-(2-thienylcarbonyl)benzeneacetic acid

Base Information

• Chemical Name: alpha-Methyl-3-(2-thienylcarbonyl)benzeneacetic acid
• CAS No.: 52779-89-2
• Molecular Formula: C14H12O3S
• Molecular Weight: 260.313
• DSSTox Substance ID: DTXSID50967235
• ChEMBL ID: CHEMBL242641
• Mol file: 52779-89-2.mol

Synonyms:alpha-Methyl-3-(2-thienylcarbonyl)benzeneacetic acid;Benzeneacetic acid, alpha-methyl-3-(2-thienylcarbonyl)-;52779-89-2;2-[3-(thiophene-2-carbonyl)phenyl]propanoic acid;CHEMBL242641;SCHEMBL1818308;DTXSID50967235;LS-28961

Chemical Property of alpha-Methyl-3-(2-thienylcarbonyl)benzeneacetic acid

Chemical Property:

• Vapor Pressure: 1.03E-08mmHg at 25°C
• Boiling Point: 445.3°Cat760mmHg
• Flash Point: 223.1°C
• Density: 1.29g/cm³
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 260.05071541
• Heavy Atom Count: 18
• Complexity: 329

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CS2)C(=O)O

Technology Process of alpha-Methyl-3-(2-thienylcarbonyl)benzeneacetic acid

There total 7 articles about alpha-Methyl-3-(2-thienylcarbonyl)benzeneacetic 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: 91.0%

7-(2-tenoyl)-3-methyl-5,6-dihydro-2(4H)-benzofuranon (349113-51-5) → suprofen (52779-89-2)

Guidance literature:

7-(2-tenoyl)-3-methyl-5,6-dihydro-2(4H)-benzofuranon; potassium acetate; at 20 - 220 ℃; for 3h;

With hydrogenchloride; In water; toluene; pH=2;

Reference yield: 72.0%

2-(3-(thiophene-2-carbonyl)phenyl)propanenitrile (52986-65-9) → suprofen (52779-89-2)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 70 ℃; for 4h;

DOI:10.1021/jm061469t

Reference yield:

2-(3-(thiophene-2-carbonyl)phenyl)propanenitrile (52986-65-9) + petroleumether → suprofen (52779-89-2)

Guidance literature:

With sulfuric acid; In water; acetic acid;

upstream raw materials:

2-(3-(thiophene-2-carbonyl)phenyl)propanenitrile

3-(1-cyanoethyl)benzoyl chloride

2-(3-carboxyphenyl)propanenitrile

7-(2-tenoyl)-3-methyl-5,6-dihydro-2(4H)-benzofuranon