4-(1H-imidazol-1-ylmethyl)benzonitrile

Base Information

• Chemical Name: 4-(1H-imidazol-1-ylmethyl)benzonitrile
• CAS No.: 112809-54-8
• Molecular Formula: C11H9 N3
• Molecular Weight: 183.213
• Hs Code.: 2933290090
• UNII: MAT6XRA834
• DSSTox Substance ID: DTXSID80361242
• Nikkaji Number: J1.431.365F
• Wikidata: Q82143489
• Pharos Ligand ID: QPYYFY3UTF91
• ChEMBL ID: CHEMBL349822
• Mol file: 112809-54-8.mol

Synonyms:112809-54-8;4-(1H-imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)benzonitrile;4-((1H-imidazol-1-yl)methyl)benzonitrile;1-(4-cyanobenzyl)imidazole;MAT6XRA834;CHEMBL349822;1-(4-Cyanobenzyl)-1H-imidazole;4-Imidazol-1-ylmethyl-benzonitrile;4-(Imidazol-1-ylmethyl)benzenecarbonitrile;Benzonitrile, 4-(1H-imidazol-1-ylmethyl)-;4-[(1H-imidazol-1-yl)methyl]benzonitrile;UNII-MAT6XRA834;1-(4-cyanobenzyl)-imidazole;SCHEMBL771716;DTXSID80361242;CHEBI:194817;BDBM50008733;MFCD08060525;STK353494;AKOS000117934;CCG-357886;BS-14392;CS-0157538;FT-0736849;EN300-27485;W18957;A907627;W-204801;Z203971818

Chemical Property of 4-(1H-imidazol-1-ylmethyl)benzonitrile

Chemical Property:

• Vapor Pressure: 1.52E-06mmHg at 25°C
• Melting Point: 102.5-103.5
• Boiling Point: 398°Cat760mmHg
• PKA: 6.56±0.10(Predicted)
• Flash Point: 194.5°C
• PSA: 41.61000
• Density: 1.11g/cm³
• LogP: 1.80308
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 183.079647300
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

98%Min ^*data from raw suppliers

4-(Imidazol-1-ylmethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CN2C=CN=C2)C#N

Technology Process of 4-(1H-imidazol-1-ylmethyl)benzonitrile

There total 1 articles about 4-(1H-imidazol-1-ylmethyl)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: 72.0%

1H-imidazole (288-32-4) + 4-cyanobenzyl bromide (17201-43-3) → 4-(1-imidazolylmethyl)-benzonitrile (112809-54-8)

Guidance literature:

With potassium carbonate; In acetonitrile; at 90 ℃; for 16h;

Reference yield: 100.0%

4-(1-imidazolylmethyl)-benzonitrile (112809-54-8) → 4-(1H-imidazol-1-ylmethyl)benzoic acid hydrochloride

Guidance literature:

With hydrogenchloride; at 90 ℃; for 3h;

Reference yield: 88.0%

4-(1-imidazolylmethyl)-benzonitrile (112809-54-8) → 4-(1H-imidazol-1-yl)methylphenylmethanamine (112086-47-2)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 70 ℃; for 17h;

upstream raw materials:

1H-imidazole

4-cyanobenzyl bromide

Downstream raw materials:

4-(1H-imidazol-1-ylmethyl)benzoic acid

4-[4-(tert-butyl-dimethyl-silanyloxy)-1-imidazol-1-yl-butyl]-benzonitrile

4-(1-imidazol-1-yl-4-oxo-butyl)-benzonitrile

4-[(1H-imidazol-1-yl)-methyl]benzhydrazide

Refernces

• 1、 -. "DEGRADABLE IMIDAZOLIUM OLIGOMER AND POLYMER FOR ANTIMICROBIAL APPLICATIONS". Page/Page column 35; 36. . Retrieved 2019/01/16.
• 2、 Roumen, Luc,Peeters, Joris W.,Emmen, Judith M. A.,Beugels, Ilona P. E.,Custers, Erica M. G.,De Gooyer, Marcel,Plate, Ralf,Pieterse, Koen,Hilbers, Peter A. J.,Smits, Jos F. M.,Vekemans, Jef A. J.,Leysen, Dirk,Ottenheijm, Harry C. J.,Janssen, Henk M.,Rob Hermans. "Synthesis, Biological Evaluation, and Molecular Modeling of 1 -Benzyl-1H-imidazoles as Selective Inhibitors of Aldosterone Synthase (CYP11B2)". experimental part. p. 1712 - 1725. Retrieved 2010/07/17.