Ethyl 5-cyano-1-benzothiophene-2-carboxylate

Base Information

• Chemical Name: Ethyl 5-cyano-1-benzothiophene-2-carboxylate
• CAS No.: 105191-14-8
• Molecular Formula: C12H9NO2S
• DSSTox Substance ID: DTXSID701191209

Synonyms:Ethyl 5-cyano-1-benzothiophene-2-carboxylate;105191-14-8;benzo[b]thiophene-2-carboxylic acid,5-cyano-,ethyl ester;SCHEMBL7385021;Benzo[b]thiophene-2-carboxylic acid, 5-cyano-, ethyl ester;DTXSID701191209;BS-29998;Ethyl5-cyano-1-benzothiophene-2-carboxylate;A906745

Chemical Property of Ethyl 5-cyano-1-benzothiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 231.03539970
• Heavy Atom Count: 16
• Complexity: 322

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC2=C(S1)C=CC(=C2)C#N

Technology Process of Ethyl 5-cyano-1-benzothiophene-2-carboxylate

There total 8 articles about Ethyl 5-cyano-1-benzothiophene-2-carboxylate 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: 72.0%

mercaptoacetic acid (68-11-1) + 4-chloro-3-formylbenzonitrile (105191-41-1) → 5-Cyanbenzothiophen-2-carbonsaeure-ethylester (105191-14-8)

Guidance literature:

With potassium carbonate; In ethanol; at 60 ℃; for 1h;

Reference yield:

5-bromobenzo[b]thiophene-2-carboxylic acid ethyl ester (13771-68-1) → 5-Cyanbenzothiophen-2-carbonsaeure-ethylester (105191-14-8)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; nitrogen;

Reference yield:

1-methyl-pyrrolidin-2-one (872-50-4,26138-58-9) + 5-bromo-1-benzothiophene-2-carboxylic acid (7312-10-9) → 5-Cyanbenzothiophen-2-carbonsaeure-ethylester (105191-14-8)

Guidance literature:

CuCN;

upstream raw materials:

mercaptoacetic acid

4-chloro-3-formylbenzonitrile

ethyl 5-amino-1-benzothiophene-2-carboxylate

copper(I) cyanide

Downstream raw materials:

5-cyanobenzo[b]thiophene-2-carboxylic acid

t-butyl 4-[(5-cyanobenzo [b]thien-2-yl)carbonylamino]phenoxyacetate

{4-[(5-methylsulfanylcarbonimidoyl-benzo[b]thiophene-2-carbonyl)-amino]-phenoxy}-acetic acid tert-butyl ester

{4-[(5-mercaptocarbonimidoyl-benzo[b]thiophene-2-carbonyl)-amino]-phenoxy}-acetic acid tert-butyl ester

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