4-(1H-imidazol-2-yl)benzonitrile

Base Information

• Chemical Name: 4-(1H-imidazol-2-yl)benzonitrile
• CAS No.: 98298-49-8
• Molecular Formula: C₁₀H₇N₃
• Molecular Weight: 169.186
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID60356272
• Nikkaji Number: J2.425.702I
• Wikidata: Q82135524
• Mol file: 98298-49-8.mol

Synonyms:4-(1H-imidazol-2-yl)benzonitrile;98298-49-8;4-(Imidazol-2-yl)benzonitrile;2-(4-cyanophenyl)-1H-imidazole;Benzonitrile, 4-(1H-imidazol-2-yl)-;MFCD05863386;4-(1H-IMIDAZOL-2-YL)-BENZONITRILE;SCHEMBL378124;DTXSID60356272;ISJCKCQDMBPKML-UHFFFAOYSA-N;YDA29849;AKOS006281906;Benzonitrile,4-(1H-imidazol-2-yl)-;AS-47982;SY012466;FT-0692286;F17469;A858559

Chemical Property of 4-(1H-imidazol-2-yl)benzonitrile

Chemical Property:

• Boiling Point: 423.8 °C at 760 mmHg
• Flash Point: 138.9 °C
• PSA: 52.47000
• Density: 1.27 g/cm³
• LogP: 1.94838
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 169.063997236
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

97% ^*data from raw suppliers

4-(1H-Imidazol-2-yl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C2=NC=CN2
• Uses: 4-(1H-Imidazol-2-yl)benzonitrile

Technology Process of 4-(1H-imidazol-2-yl)benzonitrile

There total 1 articles about 4-(1H-imidazol-2-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:

1H-imidazole (288-32-4) + 4-Cyanochlorobenzene (623-03-0) → 4-(1H-imidazol-2-yl)benzonitrile (98298-49-8) + 4-(1H-imidazol-5-yl)benzonitrile

Guidance literature:

With 4,4'-bipyridine; potassium hydroxide; potassium tert-butylate; at -38 ℃; Rate constant; electrochemical reaction: undevided cell filled with liq. NH₃; KBr as supporting electrolyte; reference electrode: Ag/Ag⁽¹⁺⁾; cathode: Pt; sacrificial magnesium anode; i = 0.5 A/dm²;

DOI:10.1021/jo00129a048

Reference yield:

4-(1H-imidazol-2-yl)benzonitrile (98298-49-8) → 4-(5-iodo-1-(2-methoxybenzyl)-1H-imidazol-2-yl)benzonitrile

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C / Inert atmosphere

1.2: 4 h / 20 °C / Inert atmosphere

2.1: N-iodo-succinimide / N,N-dimethyl-formamide / 12 h / 80 °C

With N-iodo-succinimide; sodium hydride; In N,N-dimethyl-formamide;

Reference yield:

4-(1H-imidazol-2-yl)benzonitrile (98298-49-8) → 4-(1-(2-methoxybenzyl)-5-(trifluoromethyl)-1H-imidazol-2-yl)benzonitrile

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C / Inert atmosphere

1.2: 4 h / 20 °C / Inert atmosphere

2.1: N-iodo-succinimide / N,N-dimethyl-formamide / 12 h / 80 °C

3.1: silver carbonate; potassium fluoride; 1,10-Phenanthroline; copper(l) iodide / N,N-dimethyl-formamide / 12 h / 0 - 100 °C / Inert atmosphere

With potassium fluoride; N-iodo-succinimide; copper(l) iodide; 1,10-Phenanthroline; sodium hydride; silver carbonate; In N,N-dimethyl-formamide;

upstream raw materials:

1H-imidazole

4-Cyanochlorobenzene

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