3-(1H-imidazol-1-yl)benzonitrile

Base Information

• Chemical Name: 3-(1H-imidazol-1-yl)benzonitrile
• CAS No.: 25699-85-8
• Molecular Formula: C10H7N3
• Molecular Weight: 169.186
• Hs Code.: 2933299090
• DSSTox Substance ID: DTXSID80406905
• Nikkaji Number: J2.335.445D
• Wikidata: Q82212046
• Mol file: 25699-85-8.mol

Synonyms:3-(1H-imidazol-1-yl)benzonitrile;25699-85-8;3-imidazol-1-ylbenzonitrile;3-(1-imidazolyl)benzonitrile;3-Imidazol-1-yl-benzonitrile;SCHEMBL3832736;DTXSID80406905;1-(3-Cyanophenyl)-1H-imidazole;WTSYEEOMLMUPSN-UHFFFAOYSA-N;MFCD07368519;AKOS006283246;TS-02296;CS-0206367;FT-0691876;EN300-78124;E89199;A919490;Z1198172196

Chemical Property of 3-(1H-imidazol-1-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 4.28E-05mmHg at 25°C
• Melting Point: 100 °C
• Refractive Index: 1.622
• Boiling Point: 350.8 °C at 760mmHg
• PKA: 5.15±0.10(Predicted)
• Flash Point: 166 °C
• PSA: 41.61000
• Density: 1.13 g/cm³
• LogP: 1.74398
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 169.063997236
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N2C=CN=C2)C#N
• Uses: 3-(1H-Imidazol-1-yl)benzonitrile is a useful reactant and reagent for organic reactions and synthesis.

Technology Process of 3-(1H-imidazol-1-yl)benzonitrile

There total 7 articles about 3-(1H-imidazol-1-yl)benzonitrile 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: 100.0%

1H-imidazole (288-32-4) + m-Fluorobenzonitrile (403-54-3) → 3-(1-imidazolyl)benzonitrile (25699-85-8)

Guidance literature:

potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 8h;

Reference yield: 98.0%

1H-imidazole (288-32-4) + 3-iodobenzonitrile (69113-59-3) → 3-(1-imidazolyl)benzonitrile (25699-85-8)

Guidance literature:

With cetyltrimethylammonim bromide; potassium carbonate; at 20 ℃; for 0.166667h; Sonication;

DOI:10.1039/c9ra08062g

Reference yield: 98.0%

1H-imidazole (288-32-4) + 3-cyanobromobenzene (6952-59-6) → 3-(1-imidazolyl)benzonitrile (25699-85-8)

Guidance literature:

With copper(l) iodide; potassium carbonate; heptakis(6-amino-6-deoxy)-β-cyclodextrin; In dimethyl sulfoxide; at 110 ℃; for 18h; Sealed tube;

DOI:10.1021/jo801811w

upstream raw materials:

1H-imidazole

m-Fluorobenzonitrile

3-iodobenzonitrile

potassium carbonate

Downstream raw materials:

methyl 1-(3-cyanophenyl)imidazol-2-yl carboxylate