3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile

Base Information

• Chemical Name: 3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile
• CAS No.: 23996-25-0
• Deprecated CAS: 55600-30-1,372518-03-1
• Molecular Formula: C9H13N3
• Molecular Weight: 163.222
• Hs Code.: 2933290090
• European Community (EC) Number: 245-975-5
• UNII: R6L9KGM45M
• DSSTox Substance ID: DTXSID6066949
• Nikkaji Number: J183.860A
• Wikidata: Q72475914
• Mol file: 23996-25-0.mol

Synonyms:23996-25-0;2-Ethyl-4-methyl-1H-imidazole-1-propanenitrile;3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile;1-(2-Cyanoethyl)-2-ethyl-4-methylimidazole;1-Cyanoethyl-2-ethyl-4-methylimidazole;1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl-;EINECS 245-975-5;3-(2-ethyl-4-methylimidazol-1-yl)propanenitrile;2-Ethyl-4-methyl-1H-imidazole-1-propiononitrile;1-Cyanomethyl-2-ethyl-4-methylimidazole;R6L9KGM45M;SCHEMBL138437;DTXSID6066949;MFCD00051492;AKOS015960592;AC-11835;BS-42248;CS-0152487;FT-0638376;H11284;3-(2-Ethyl-4-methyl-1-imidazolyl)propionitrile;A817029;2-Ethyl-4-methyl-1H-imidazole-1-propanenitrile, 85%;3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile #;1-(2-Cyanoethyl)-2-ethyl-4-methylimidazole (contains 5-methyl isomer);3-(2-Ethyl-4-methyl-1-imidazolyl)propionitrile (contains 5-methyl isomer)

Chemical Property of 3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Melting Point: 11 °C
• Refractive Index: n20/D 1.5070(lit.)
• Boiling Point: 355.9 °C at 760 mmHg
• PKA: 7.76±0.60(Predicted)
• Flash Point: 169 °C
• PSA: 41.61000
• Density: 1.02 g/cm³
• LogP: 1.66758
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 163.110947427
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

98%, ^*data from raw suppliers

2-Ethyl-4-methyl-1H-imidazole-1-propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC1=NC(=CN1CCC#N)C

Technology Process of 3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile

There total 2 articles about 3-(2-Ethyl-4-methyl-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: 97.0%

2-ethyl-4-methyl-1H-imidazole (931-36-2) + acrylonitrile (107-13-1,25014-41-9) → 3-(2-ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile (23996-25-0)

Guidance literature:

In water; at 80 ℃; for 8h;

Reference yield:

→ 3-(2-ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile (23996-25-0)

Guidance literature:

2-Ethyl-4-methyl-imidazol, Acrylnitril (Erhitzen);

upstream raw materials:

2-ethyl-4-methyl-1H-imidazole

acrylonitrile

Refernces

• 1、 Kumar, Sitanshu,Kaur, Amanpreet,Singh, Vasundhara. "Efficient protocol for Aza-Michael addition of N-heterocycles to α,β-unsaturated compound using [Ch]OH and [n-butyl urotropinium]OH as basic ionic liquids in aqueous/solvent free conditions". . p. 193 - 201. Retrieved 2019/01/24.