3-(1H-Imidazol-1-yl)propanenitrile

Base Information

• Chemical Name: 3-(1H-Imidazol-1-yl)propanenitrile
• CAS No.: 23996-53-4
• Molecular Formula: C6H7N3
• Molecular Weight: 121.142
• Hs Code.: 2933290090
• European Community (EC) Number: 607-301-1
• DSSTox Substance ID: DTXSID50339610
• Nikkaji Number: J183.846F
• Wikidata: Q82108767
• Mol file: 23996-53-4.mol

Synonyms:3-(1H-Imidazol-1-yl)propanenitrile;23996-53-4;3-Imidazol-1-ylpropanenitrile;N-(2-Cyanoethyl)-imidazole;1-(2-cyanoethyl)imidazole;1H-Imidazole-1-propanenitrile;Imidazole-1-propionitrile;n-(2-cyanoethyl)imidazole;1H-Imidazole-1-propionitrile;EC 607-301-1;MFCD01910107;SCHEMBL47380;1-(beta-cyanoethyl)imidazole;1-(2-Cyanoethyl)-1H-imidazole;DTXSID50339610;STK251713;AKOS000206523;3-(1H-Imidazol-1-yl)propanenitrile #;LS-01715;CS-0215694;FT-0679032;EN300-27733;E85992;A817030;AF-399/25108055;Z53111124;Imidazole-1-propionitrile(8CI);1-(2-Cyanoethyl)imidazole

Chemical Property of 3-(1H-Imidazol-1-yl)propanenitrile

Chemical Property:

• Vapor Pressure: 4.83E-05mmHg at 25°C
• Melting Point: 35-36 °C
• Refractive Index: 1.562
• Boiling Point: 349 °C at 760 mmHg
• PKA: 6.55±0.10(Predicted)
• Flash Point: 164.9 °C
• PSA: 41.61000
• Density: 1.07 g/cm³
• LogP: 0.79678
• Storage Temp.: 2-8°C
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 121.063997236
• Heavy Atom Count: 9
• Complexity: 124

Purity/Quality:

99.9% ^*data from raw suppliers

3-(1H-Imidazol-1-yl)propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C=N1)CCC#N

Technology Process of 3-(1H-Imidazol-1-yl)propanenitrile

There total 3 articles about 3-(1H-Imidazol-1-yl)propanenitrile 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: 99.75%

1H-imidazole (288-32-4) + acrylonitrile (107-13-1,25014-41-9) → 3-imidazol-1-yl-propionitrile (23996-53-4)

Guidance literature:

With triethylamine; In toluene; at 60 - 65 ℃; for 30h;

DOI:10.1007/s10600-007-0063-8

Reference yield:

1H-imidazole (288-32-4) + 3-Chloropropionitrile (542-76-7) → 3-imidazol-1-yl-propionitrile (23996-53-4)

Guidance literature:

Reference yield:

→ 3-imidazol-1-yl-propionitrile (23996-53-4)

Guidance literature:

Imidazol (Ia) + Acrylnitril.;

upstream raw materials:

1H-imidazole

acrylonitrile

3-Chloropropionitrile

Downstream raw materials:

3-(1H-imidazol-1-yl)propan-1-amine

C₁₈H₁₆Cl₂N₃O₅⁽¹⁺⁾*Cl^(1-)

C₂₀H₂₀Cl₂N₃O₅⁽¹⁺⁾*Cl^(1-)

1-{2-[3,4-bis(4-chlorobutyryloxy)phenyl]-2-oxoethyl}-3-(2-cyanoethyl)-3H-imidazol-1-ium chloride