1H-Imidazole-2-carbonitrile, 1-(phenylmethyl)-

Base Information

• Chemical Name: 1H-Imidazole-2-carbonitrile, 1-(phenylmethyl)-
• CAS No.: 46323-27-7
• Molecular Formula: C11H9N3
• Molecular Weight: 183.213
• DSSTox Substance ID: DTXSID10452531
• Wikidata: Q82273228
• Mol file: 46323-27-7.mol

Synonyms:1-benzylimidazole-2-carbonitrile;1H-Imidazole-2-carbonitrile, 1-(phenylmethyl)-;46323-27-7;1-benzyl-1H-imidazole-2-carbonitrile;1-benzyl-2-cyanoimidazole;SCHEMBL9638042;DTXSID10452531;IYJCCWWFXUVDEC-UHFFFAOYSA-N;AKOS015905907;1-(Phenylmethyl)-1H-imidazole-2-carbonitrile

Chemical Property of 1H-Imidazole-2-carbonitrile, 1-(phenylmethyl)-

Chemical Property:

• Melting Point: 51-52 °C(Solv: cyclohexane (110-82-7))
• Boiling Point: 130 °C(Press: 0.4 Torr)
• PSA: 41.61000
• Density: 1.11±0.1 g/cm3(Predicted)
• LogP: 1.80308
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 183.079647300
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

1-(phenylmethyl)-1H-Imidazole-2-carbonitrile 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C=CN=C2C#N

Technology Process of 1H-Imidazole-2-carbonitrile, 1-(phenylmethyl)-

There total 7 articles about 1H-Imidazole-2-carbonitrile, 1-(phenylmethyl)- 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: 83.0%

3-Benzyl-1-cyano-3H-imidazol-1-ium; chloride → 1-(Phenylmethyl)-1H-imidazole-2-carbonitrile (46323-27-7)

Guidance literature:

With triethylamine; In acetonitrile;

DOI:10.1016/S0040-4039(01)84575-5

Reference yield: 79.0%

benzyl bromide (100-39-0) + 2-cyano imidazole (31722-49-3) → 1-(Phenylmethyl)-1H-imidazole-2-carbonitrile (46323-27-7)

Guidance literature:

With potassium carbonate; In acetonitrile; at 70 ℃;

Reference yield:

1-benzylimidazole (4238-71-5) + cyanogen chloride (506-77-4) → 1-(Phenylmethyl)-1H-imidazole-2-carbonitrile (46323-27-7)

Guidance literature:

With triethylamine; In acetonitrile;

upstream raw materials:

1-benzylimidazole

1-cyano-4-N,N-dimethylaminopyridinium bromide

bromocyane

cyanogen chloride

Downstream raw materials:

2-cyano imidazole

5-(1-benzyl-1H-imidazol-2-yl)-1⁽²⁾H-tetrazole

2-[(1-benzyl-1H-imidazole-2-carboximidoyl)-aminooxy]-but-2-enedioic acid dimethyl ester

2-(1-benzyl-1H-imidazol-2-yl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid methyl ester

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