5-Phenylthiophene-3-carboxylic acid

Base Information

• Chemical Name: 5-Phenylthiophene-3-carboxylic acid
• CAS No.: 99578-58-2
• Molecular Formula: C11H8O2S
• Molecular Weight: 204.249
• DSSTox Substance ID: DTXSID10585393
• Nikkaji Number: J3.499.097B
• Wikidata: Q72499030
• Mol file: 99578-58-2.mol

Synonyms:5-phenylthiophene-3-carboxylic acid;99578-58-2;3-Thiophenecarboxylic acid, 5-phenyl-;SCHEMBL938500;DTXSID10585393;UPASVLUUTUDFMY-UHFFFAOYSA-N;5-phenylthiophene-3-carboxylicacid;5-Phenylthiofuran-3-carboxylic Acid;5-Phenyl-thiophene-3-carboxylic acid;AKOS005217147;NCGC00338174-01;AS-81999;EN300-24788;E77628;AB01329640-02;A851091;F2147-5374;Z203041324

Chemical Property of 5-Phenylthiophene-3-carboxylic acid

Chemical Property:

• PSA: 65.54000
• Density: 1.303
• LogP: 3.11330
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 204.02450067
• Heavy Atom Count: 14
• Complexity: 211

Purity/Quality:

97% ^*data from raw suppliers

5-phenylthiophene-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Phenylthiophene-3-carboxylic acid

There total 5 articles about 5-Phenylthiophene-3-carboxylic 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: 99.0%

2-bromothiophene-4-carboxylic acid (100523-84-0) + phenylboronic acid (98-80-6) → 5-phenyl-thiophene-3-carboxylic acid (99578-58-2)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydrogencarbonate; In 1,2-dimethoxyethane; water; Reflux; Inert atmosphere;

DOI:10.1021/acs.jmedchem.9b01161

Reference yield: 89.0%

methyl 5-phenylthiophene-3-carboxylate (38695-72-6) → 5-phenyl-thiophene-3-carboxylic acid (99578-58-2)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 4h;

DOI:10.1016/j.bmc.2003.08.009

Reference yield:

5-phenyl-thiophene-3-carboxylic acid ethyl ester → 5-phenyl-thiophene-3-carboxylic acid (99578-58-2)

Guidance literature:

With hydrogenchloride; lithium hydroxide monohydrate; tetrabutyl ammonium fluoride; In tetrahydrofuran; methanol; water; for 12h; Reflux;

DOI:10.1021/acs.orglett.6b00541

upstream raw materials:

methyl 5-phenylthiophene-3-carboxylate

2-bromothiophene-4-carboxylic acid

phenylboronic acid

ethyl 2-amino-5-phenylthiophene-3-carboxylate

Downstream raw materials:

(2-methyl-piperidin-1-yl)-(5-phenyl-thiophen-3-yl)-methanone

1-[4-(5-phenyl-thiophene-3-carbonyl)-[1,4]diazepan-1-yl]-ethanone

(4,4-difluoro-azepan-1-yl)-(5-phenyl-thiophen-3-yl)-methanone

C₁₁H₇ClOS

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