3-Nitrothiophene-2-carbonitrile

Base Information

• Chemical Name: 3-Nitrothiophene-2-carbonitrile
• CAS No.: 85598-51-2
• Molecular Formula: C₅H₂N₂O₂S
• Molecular Weight: 154.149
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00470582
• Mol file: 85598-51-2.mol

Synonyms:3-nitrothiophene-2-carbonitrile;85598-51-2;2-cyano-3-nitrothiophene;SCHEMBL3839264;DTXSID00470582;KKDUMKHQWFEBPK-UHFFFAOYSA-N

Chemical Property of 3-Nitrothiophene-2-carbonitrile

Chemical Property:

• PSA: 97.85000
• LogP: 2.05118
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 153.98369848
• Heavy Atom Count: 10
• Complexity: 192

Purity/Quality:

≥99% ^*data from raw suppliers

3-Nitrothiophene-2-carbonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1[N+](=O)[O-])C#N

Technology Process of 3-Nitrothiophene-2-carbonitrile

There total 6 articles about 3-Nitrothiophene-2-carbonitrile 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: 96.5%

3-nitrothiophene-2-carboxamide (391680-93-6) → 2-Cyano-3-nitro-thiophen (85598-51-2)

Guidance literature:

With triethylamine; trifluoroacetic anhydride; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/jm051064t

Reference yield:

2-chloro-3-nitrothiophene (5330-98-3) + dicyanozinc (557-21-1) → 2-Cyano-3-nitro-thiophen (85598-51-2)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; zinc; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; In N,N-dimethyl acetamide; at 120 ℃; for 1.5h;

DOI:10.1055/s-2003-42490

Reference yield:

Methyl 3-aminothiophene-2-carboxylate (22288-78-4) → 2-Cyano-3-nitro-thiophen (85598-51-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 74 percent / NH₃ / methanol / 24 h / 100 °C

2: 96.5 percent / Et₃N; trifluoroacetic anhydride / CH₂Cl₂ / 0 - 20 °C

With ammonia; triethylamine; trifluoroacetic anhydride; In methanol; dichloromethane;

DOI:10.1021/jm051064t

upstream raw materials:

2,5-dibromo-3-nitro-thiophene

2-chloro-3-nitrothiophene

dicyanozinc

3-nitrothiophene-2-carboxamide

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