Decarboxytiaprofenic acid

Base Information

• Chemical Name: Decarboxytiaprofenic acid
• CAS No.: 6933-26-2
• Molecular Formula: C13H12OS
• Molecular Weight: 216.304
• UNII: 4S66YGH9EQ
• DSSTox Substance ID: DTXSID201311478
• Metabolomics Workbench ID: 63473
• Nikkaji Number: J459.204B
• Wikidata: Q27133391
• Mol file: 6933-26-2.mol

Synonyms:Decarboxytiaprofenic acid;6933-26-2;(5-ethylthiophen-2-yl)(phenyl)methanone;2-Benzoyl-5-ethylthiophene;5-ethyl-2-benzoylthiophene;TICARCILLIN IMPURITY A;(5-Ethylthiophen-2-yl)phenylmethanone;(5-ethylthiophen-2-yl)-phenylmethanone;4S66YGH9EQ;CHEBI:64706;(5-Ethyl-2-thienyl)phenylmethanone;(5-ethyl-2-thienyl)(phenyl)methanone;Methanone, (5-ethyl-2-thienyl)phenyl-;Epitope ID:167708;UNII-4S66YGH9EQ;SCHEMBL1943035;Tiaprofenic acid impurity A [EP];DTXSID201311478;AKOS008124651;CS-0262566;EN300-83271;G27477;TIAPROFENIC ACID IMPURITY A [EP IMPURITY];Q27133391;Z385421752

Chemical Property of Decarboxytiaprofenic acid

Chemical Property:

• Boiling Point: 199-200 °C(Press: 13 Torr)
• PSA: 45.31000
• Density: 1.139±0.06 g/cm3(Predicted)
• LogP: 3.54150
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 216.06088618
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

(5-ethylthiophen-2-yl)(phenyl)methanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=C(S1)C(=O)C2=CC=CC=C2

Technology Process of Decarboxytiaprofenic acid

There total 8 articles about Decarboxytiaprofenic 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: 96.0%

tiaprofenic acid (33005-95-7) → (5-ethyl-2-thienyl)phenylmethanone (6933-26-2)

Guidance literature:

In methanol; at 20 ℃; for 24h; Irradiation;

DOI:10.1002/jps.2600810215

Reference yield: 94.0%

tiaprofenic acid (33005-95-7) → (5-ethyl-2-thienyl)phenylmethanone (6933-26-2) + 2-benzoyl-5-acetylthiophene (5912-44-7) + 2-Benzoyl-5-(1-hydroxyethyl)thiophene (143379-91-3)

Guidance literature:

With oxygen; In methanol; at 20 ℃; for 24h; Irradiation;

DOI:10.1002/jps.2600810215

Reference yield: 94.0%

methanol (67-56-1) + tiaprofenic acid (33005-95-7) → (5-ethyl-2-thienyl)phenylmethanone (6933-26-2) + 2-benzoyl-5-acetylthiophene (5912-44-7) + 2-Benzoyl-5-(1-hydroxyethyl)thiophene (143379-91-3) + [5-(1-Methoxy-ethyl)-thiophen-2-yl]-phenyl-methanone (143381-62-8)

Guidance literature:

With oxygen; at 20 ℃; for 24h; Product distribution; Mechanism; Irradiation; also in the presence of O₂;

DOI:10.1002/jps.2600810215

upstream raw materials:

2-ethylthiophene

benzoyl chloride

5-Ethyl-2-thiophencarbonsaeurechlorid

phenylzinc(II) bromide

Downstream raw materials:

Tetrabromothiophene

Pummerer ketone

4-methyl-2-(4-methylphenoxy)phenol

2,2'-Dihydroxy-4,4'-dimethylbiphenyl