1-Methyl-1H-imidazole-2-carbonitrile

Base Information

• Chemical Name: 1-Methyl-1H-imidazole-2-carbonitrile
• CAS No.: 45515-45-5
• Molecular Formula: C5H5 N3
• Molecular Weight: 107.115
• Hs Code.: 2933290090
• European Community (EC) Number: 869-631-4
• DSSTox Substance ID: DTXSID20449472
• Nikkaji Number: J929.314K
• Wikidata: Q72491531
• Mol file: 45515-45-5.mol

Synonyms:1-Methyl-1H-imidazole-2-carbonitrile;45515-45-5;1-Methyl-2-cyanoimidazole;1-methylimidazole-2-carbonitrile;1H-IMIDAZOLE-2-CARBONITRILE, 1-METHYL-;MFCD08236846;1H-Imidazole-2-carbonitrile,1-methyl-;SCHEMBL1995889;1-Methyl-2-cyano-1H-imidazole;DTXSID20449472;VUHMRVLSRIYKKU-UHFFFAOYSA-N;1-Methyl-2-imidazole carbonitrile;AKOS006282956;PB34281;AS-62650;SY034553;AM20100165;BB 0261801;CS-0052457;FT-0684923;EN300-114245;A826831;Z1116403969

Chemical Property of 1-Methyl-1H-imidazole-2-carbonitrile

Chemical Property:

• Vapor Pressure: 0.000476mmHg at 25°C
• Boiling Point: 65-70℃ (0.4 Torr)
• PKA: 2.38±0.25(Predicted)
• Flash Point: 96.2±22.6℃
• PSA: 41.61000
• Density: 1.12±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: 0.29178
• Storage Temp.: 2-8°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 107.048347172
• Heavy Atom Count: 8
• Complexity: 123

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-methyl-1H-imidazole-2-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C=CN=C1C#N

Technology Process of 1-Methyl-1H-imidazole-2-carbonitrile

There total 15 articles about 1-Methyl-1H-imidazole-2-carbonitrile 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: 82.0%

1-methyl-1H-imidazole (616-47-7) → 1-methyl-1H-imidazole-2-carbonitrile (45515-45-5)

Guidance literature:

Reference yield: 82.0%

1-cyano-3-methylimidazolium chloride → 1-methyl-1H-imidazole-2-carbonitrile (45515-45-5)

Guidance literature:

With triethylamine; In acetonitrile;

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

Reference yield: 71.0%

→ 1-methyl-1H-imidazole-2-carbonitrile (45515-45-5)

Guidance literature:

upstream raw materials:

1-methyl-1H-imidazole

sodium cyanide

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

1-methyl-1H-imidazole-2-carboxamide

Refernces

• 1、 -. "NOVEL TETRAHYDROPYRIDOPYRIMIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION". . . Retrieved 2018/05/24.
• 2、 Liao, Chen,Zhu, Xiang,Sun, Xiao-Guang,Dai, Sheng. "Investigation of carbon-2 substituted imidazoles and their corresponding ionic liquids". supporting information; experimental part. p. 5308 - 5310. Retrieved 2011/10/30.