Methyl 3-cyanothiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-cyanothiophene-2-carboxylate
• CAS No.: 67808-31-5
• Molecular Formula: C7H5NO2S
• Molecular Weight: 167.18500
• DSSTox Substance ID: DTXSID00384554
• Wikidata: Q82176780
• Mol file: 67808-31-5.mol

Synonyms:methyl 3-cyanothiophene-2-carboxylate;67808-31-5;METHYL3-CYANOTHIOPHENE-2-CARBOXYLATE;3-Cyano-thiophene-2-carboxylic acid methyl ester;SCHEMBL12622649;DTXSID00384554;MFCD01312338;AKOS006238348;AB08489;FT-0722409;EN300-6769128

Chemical Property of Methyl 3-cyanothiophene-2-carboxylate

Chemical Property:

• Melting Point: 104-105 °C
• Boiling Point: 314.2±27.0 °C(Predicted)
• PSA: 78.33000
• Density: 1.32±0.1 g/cm3(Predicted)
• LogP: 1.40638
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 167.00409958
• Heavy Atom Count: 11
• Complexity: 208

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

METHYL-3-CYANOTHIOPHENE-2-CARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CS1)C#N

Technology Process of Methyl 3-cyanothiophene-2-carboxylate

There total 1 articles about Methyl 3-cyanothiophene-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: 75.0%

Methyl 3-aminothiophene-2-carboxylate (22288-78-4) + sodium cyanide (143-33-9,25596-52-5) → methyl 3-cyano-2-thiophenecarboxylate (67808-31-5)

Guidance literature:

Methyl 3-aminothiophene-2-carboxylate; With sodium nitrite; In hydrogenchloride; at 0 - 4 ℃;

sodium cyanide; In water; at 25 ℃; for 1h;

DOI:10.1021/jm030097a

Reference yield: 90.0%

methyl 3-cyano-2-thiophenecarboxylate (67808-31-5) → 3-cyanothiophene-2-carboxylic acid (58231-00-8)

Guidance literature:

With potassium hydroxide; In ethanol; for 0.75h;

DOI:10.1021/jm030097a

upstream raw materials:

Methyl 3-aminothiophene-2-carboxylate

sodium cyanide

Downstream raw materials:

3-cyanothiophene-2-carboxylic acid