4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile

Base Information

• Chemical Name: 4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile
• CAS No.: 118001-91-5
• Molecular Formula: C15H11N3
• Molecular Weight: 233.272
• European Community (EC) Number: 867-902-1
• Nikkaji Number: J1.861.185F
• Mol file: 118001-91-5.mol

Synonyms:4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile;118001-91-5;4-(1H-benzimidazol-1-ylmethyl)benzonitrile;4-(benzimidazol-1-ylmethyl)benzonitrile;4-(benzimidazol-1-ylmethyl)benzenecarbonitrile;4-[(1H-1,3-benzodiazol-1-yl)methyl]benzonitrile;RYM;Oprea1_707082;SCHEMBL3496995;KZMYEQMVROHICO-UHFFFAOYSA-N;HMS1623P18;AKOS000196420;CS-0252330;FT-0757328;EN300-59821;F83233;Z26333434

Chemical Property of 4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 233.095297364
• Heavy Atom Count: 18
• Complexity: 324

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=CN2CC3=CC=C(C=C3)C#N

Technology Process of 4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile

There total 2 articles about 4-(1H-1,3-benzodiazol-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: 73.0%

→ 4-(benzoimidazol-1-ylmethyl)benzonitrile (118001-91-5)

Guidance literature:

Reference yield:

benzoimidazole (51-17-2,79351-71-6) + 4-cyanobenzyl bromide (17201-43-3) → 4-(benzoimidazol-1-ylmethyl)benzonitrile (118001-91-5)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1) DMF, r.t., 30 min, 2) 50 deg C, 2 h;

DOI:10.1002/jhet.5570250119

Reference yield: 99.0%

cobalt(II) chloride hexahydrate + 4-(benzoimidazol-1-ylmethyl)benzonitrile (118001-91-5) → dichlorobis[1-(4-cyanobenzyl)-1H-benzimidazole-κN3]cobalt(II)

Guidance literature:

In ethanol; for 4h; Reflux;

DOI:10.1016/j.jorganchem.2016.11.020

upstream raw materials:

benzoimidazole

4-cyanobenzyl bromide

Downstream raw materials:

4-((1H-benzo[d]imidazol-1-yl)methyl)benzaldehyde

4-(1H-Benzimidazol-1-ylmethyl)benzenecarbothioamide