2-Phenyl-1-benzothiophene-3-carboxylic acid

Base Information

• Chemical Name: 2-Phenyl-1-benzothiophene-3-carboxylic acid
• CAS No.: 6774-41-0
• Molecular Formula: C15H10O2S
• Molecular Weight: 254.309
• DSSTox Substance ID: DTXSID90491746
• Nikkaji Number: J3.083.243D
• Wikidata: Q82336671

Synonyms:6774-41-0;2-Phenyl-1-benzothiophene-3-carboxylic acid;2-phenylbenzo[b]thiophene-3-carboxylic acid;SCHEMBL6411022;DTXSID90491746;KYPVGDNVGKINEG-UHFFFAOYSA-N;AKOS000281495;2-Phenyl-benzo[b]thiophen-3-carbonsaure

Chemical Property of 2-Phenyl-1-benzothiophene-3-carboxylic acid

Chemical Property:

• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 254.04015073
• Heavy Atom Count: 18
• Complexity: 312

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3S2)C(=O)O

Technology Process of 2-Phenyl-1-benzothiophene-3-carboxylic acid

There total 3 articles about 2-Phenyl-1-benzothiophene-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: 84.0%

2-phenylbenzo[b]thiophene (1207-95-0) + carbon dioxide (124-38-9,18923-20-1) → 2-phenyl-benzo[b]thiophene-3-carboxylic acid (6774-41-0)

Guidance literature:

With ethylaluminum dichloride; In hexane; toluene; at 100 ℃; for 3h; under 22502.3 Torr; regioselective reaction; Autoclave; Inert atmosphere;

DOI:10.1246/bcsj.20110335

Reference yield: 68.0%

2-phenyl-benzo[b]thiophene-3-carbaldehyde (30160-94-2) → 2-phenyl-benzo[b]thiophene-3-carboxylic acid (6774-41-0)

Guidance literature:

With sodium chlorite; aminosulfonic acid; In 1,4-dioxane; water; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.bmc.2009.08.048

Reference yield:

→ 2-phenyl-benzo[b]thiophene-3-carboxylic acid (6774-41-0)

Guidance literature:

3-Bromo-2-phenylbenzothiophen,n-BuLi,CO2;

DOI:10.1039/j39700002592

upstream raw materials:

2-phenyl-benzo[b]thiophene-3-carbaldehyde

2-phenylbenzo[b]thiophene

carbon dioxide

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