Methyl 6-cyanobenzo[b]thiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 6-cyanobenzo[b]thiophene-2-carboxylate
• CAS No.: 146137-95-3
• Molecular Formula: C₁₁H₇NO₂S
• Molecular Weight: 217.248
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50452616
• Wikidata: Q82273360
• Mol file: 146137-95-3.mol

Synonyms:Methyl 6-cyanobenzo[b]thiophene-2-carboxylate;146137-95-3;Methyl 6-cyano-1-benzothiophene-2-carboxylate;6-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER;SCHEMBL1495712;DTXSID50452616;BXZLWSCTNQNCPB-UHFFFAOYSA-N;MFCD11040670;AKOS015967682;FT-0646916;Methyl6-cyano-1-benzothiophene-2-carboxylate;Methyl6-cyanobenzo[b]thiophene-2-carboxylate

Chemical Property of Methyl 6-cyanobenzo[b]thiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.646
• Boiling Point: 382.904 °C at 760 mmHg
• Flash Point: 185.374 °C
• PSA: 78.33000
• Density: 1.356 g/cm³
• LogP: 2.55958
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.01974964
• Heavy Atom Count: 15
• Complexity: 309

Purity/Quality:

98%min ^*data from raw suppliers

Methyl6-cyanobenzo[b]thiophene-2-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 6-cyanobenzo[b]thiophene-2-carboxylate

There total 6 articles about Methyl 6-cyanobenzo[b]thiophene-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: 83.2%

2-nitro-4-cyano-benzaldehyde (90178-78-2) + Methyl thioglycolate (2365-48-2) → 6-cyanobenzo[b]thiophene-2-carboxylic acid methyl ester (146137-95-3)

Guidance literature:

With triethylamine; In dimethyl sulfoxide; at 80 ℃; for 2.5h;

Reference yield: 83.0%

→ 6-cyanobenzo[b]thiophene-2-carboxylic acid methyl ester (146137-95-3)

Guidance literature:

Reference yield: 77.0%

Methyl thioglycolate (2365-48-2) + 3-fluoro-4-formylbenzonitrile (105942-10-7) → 6-cyanobenzo[b]thiophene-2-carboxylic acid methyl ester (146137-95-3)

Guidance literature:

With triethylamine; In dimethyl sulfoxide; at 0 - 80 ℃;

upstream raw materials:

Methyl thioglycolate

3-fluoro-4-formyl-2-(trimethylsilyl)benzonitrile

3-amino-6-cyanobenzo[b]thiophene-2-carboxylic acid methyl ester

m-Fluorobenzonitrile

Downstream raw materials:

6-Cyanbenzothiophen-2-carbonsaeure

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-6-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-benzothiophene-2-carboxamide hydrochloride

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-benzothiophene-2-carboxamide hydrochloride

benzo[b]thiophene-6-carbonitrile

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