2-Benzimidazoleacetonitrile, 5-methyl-

Base Information

• Chemical Name: 2-Benzimidazoleacetonitrile, 5-methyl-
• CAS No.: 27099-22-5
• Molecular Formula: C10H9 N3
• Molecular Weight: 171.202
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00181560
• Nikkaji Number: J41.318F
• Wikidata: Q83052191
• Mol file: 27099-22-5.mol

Synonyms:27099-22-5;2-(Cyanomethyl)-5-methylbenzimidazole;(5-methyl-1H-benzimidazol-2-yl)acetonitrile;2-BENZIMIDAZOLEACETONITRILE, 5-METHYL-;2-(6-methyl-1H-benzimidazol-2-yl)acetonitrile;5-Methyl-2-benzimidazoleacetonitrile;MFCD01658313;5-Methyl-1H-benzimidazole-2-acetonitrile;(6-methyl-1H-benzimidazol-2-yl)acetonitrile;1H-Benzimidazole-2-acetonitrile,5-methyl-(9CI);1H-Benzimidazole-2-acetonitrile, 5-methyl-;SCHEMBL8985172;DTXSID00181560;HMS1659A03;AC1435;MFCD00463035;STK319189;AKOS000274573;AKOS000399904;CS-12324;LS-32606;SY046471;CS-0318225;(5-Methyl-1H-benzoimidazol-2-yl)acetonitrile;2-(6-Methyl-1H-benzo[d]imidazol-2-yl)acetonitrile

Chemical Property of 2-Benzimidazoleacetonitrile, 5-methyl-

Chemical Property:

• Vapor Pressure: 4.78E-08mmHg at 25°C
• Melting Point: 84 °C
• Boiling Point: 443.1°Cat760mmHg
• PKA: 11.48±0.10(Predicted)
• Flash Point: 143.3°C
• PSA: 52.47000
• Density: 1.244g/cm³
• LogP: 1.93738
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 171.079647300
• Heavy Atom Count: 13
• Complexity: 230

Purity/Quality:

97% ^*data from raw suppliers

2-(5-Methyl-1H-benzo[d]imidazol-2-yl)acetonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)N=C(N2)CC#N

Technology Process of 2-Benzimidazoleacetonitrile, 5-methyl-

There total 6 articles about 2-Benzimidazoleacetonitrile, 5-methyl- 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: 95.0%

N?(2?amino?4?methylphenyl)?2?cyanoacetamide → 2-(5-methyl-1H-benzo[d]imidazol-2-yl)acetonitrile (27099-22-5)

Guidance literature:

for 0.25h; Heating;

DOI:10.1007/s13738-018-1541-6

Reference yield: 68.6%

4-methyl-1,2-diaminobenzene (496-72-0) + ethyl 2-cyanoacetate (105-56-6) → 2-(5-methyl-1H-benzo[d]imidazol-2-yl)acetonitrile (27099-22-5)

Guidance literature:

at 200 ℃; for 2h;

DOI:10.1002/cmdc.201500556

Reference yield:

4-methyl-1,2-diaminobenzene (496-72-0) + ethyl 2-cyanoacetate (105-56-6) → 2-(6-methyl-1H-benzo[d]imidazol-2-yl)acetonitrile (27099-22-5)

Guidance literature:

In neat (no solvent); at 185 ℃; for 1.5h;

DOI:10.1016/j.ejmech.2013.10.075

upstream raw materials:

4-methyl-1,2-diaminobenzene

ethyl 2-cyanoacetate

Downstream raw materials:

2-[6-methyl-benzimidazol-2-yl]-3-(2-chloro-5-nitrophenyl)acrylonitrile

C₁₇H₁₂BrN₃