4-(1H-Benzimidazol-2-yl)butanenitrile

Base Information

• Chemical Name: 4-(1H-Benzimidazol-2-yl)butanenitrile
• CAS No.: 51100-91-5
• Molecular Formula: C11H11N3
• Molecular Weight: 185.23
• DSSTox Substance ID: DTXSID40506778
• Wikidata: Q82362695
• Mol file: 51100-91-5.mol

Synonyms:51100-91-5;4-(1H-Benzimidazol-2-yl)butanenitrile;4-(1H-Benzo[d]imidazol-2-yl)butanenitrile;DTXSID40506778;EN300-1849396;4-(1H-1,3-BENZODIAZOL-2-YL)BUTANENITRILE

Chemical Property of 4-(1H-Benzimidazol-2-yl)butanenitrile

Chemical Property:

• Boiling Point: 468.3±28.0 °C(Predicted)
• PKA: 11.82±0.10(Predicted)
• PSA: 52.47000
• Density: 1.200±0.06 g/cm3(Predicted)
• LogP: 2.40918
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 185.095297364
• Heavy Atom Count: 14
• Complexity: 230

Purity/Quality:

1H-BENZIMIDAZOLE-2-BUTANENITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)CCCC#N

Technology Process of 4-(1H-Benzimidazol-2-yl)butanenitrile

There total 3 articles about 4-(1H-Benzimidazol-2-yl)butanenitrile 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: 36.0%

N-cyano-N-methyl-n-butyronitrilium triflate (76893-94-2) + 1,2-diamino-benzene (95-54-5) → 2-<1'-Cyano-propyl>-benzimidazol (51100-91-5)

Guidance literature:

In nitromethane; at 20 ℃; for 0.166667h;

DOI:10.1039/c39800001151

Reference yield:

Glutaronitrile (544-13-8) → 2-<1'-Cyano-propyl>-benzimidazol (51100-91-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent

2: 36 percent / nitromethane / 0.17 h / 20 °C

In nitromethane;

DOI:10.1039/c39800001151

Reference yield:

→ 2-<1'-Cyano-propyl>-benzimidazol (51100-91-5)

Guidance literature:

γ-(Benzimidazolyl-2)-buttersaeureamid, POCl3, Kochen, S. 1721;

upstream raw materials:

N-cyano-N-methyl-n-butyronitrilium triflate

1,2-diamino-benzene

Glutaronitrile

Refernces