2-(3-Methylbutyl)-1H-benzimidazole

Base Information

• Chemical Name: 2-(3-Methylbutyl)-1H-benzimidazole
• CAS No.: 946-18-9
• Molecular Formula: C₁₂H₁₆N₂
• Molecular Weight: 188.272
• Hs Code.: 2933990090
• UNII: T7353ON35U
• DSSTox Substance ID: DTXSID90241546
• Wikidata: Q27289748
• Mol file: 946-18-9.mol

Synonyms:2-(3-Methylbutyl)-1H-benzimidazole;1H-Benzimidazole, 2-(3-methylbutyl)-;946-18-9;UNII-T7353ON35U;T7353ON35U;2-isopentyl-1H-benzo[d]imidazole;SCHEMBL4117396;DTXSID90241546;Q27289748

Chemical Property of 2-(3-Methylbutyl)-1H-benzimidazole

Chemical Property:

• Vapor Pressure: 4.29E-05mmHg at 25°C
• Boiling Point: 361.5°Cat760mmHg
• PKA: 11.99±0.10(Predicted)
• Flash Point: 178.4°C
• PSA: 28.68000
• Density: 1.058g/cm³
• LogP: 3.15150
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 188.131348519
• Heavy Atom Count: 14
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

2-(3-METHYLBUTYL)-1H-BENZIMIDAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCC1=NC2=CC=CC=C2N1

Technology Process of 2-(3-Methylbutyl)-1H-benzimidazole

There total 2 articles about 2-(3-Methylbutyl)-1H-benzimidazole 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: 57.0%

4-Methylpentanoic acid (646-07-1) + 1,2-diamino-benzene (95-54-5) → 2-Isopentyl-benzimidazol (946-18-9)

Guidance literature:

4-Methylpentanoic acid; 1,2-diamino-benzene; at 200 ℃; for 4h; Inert atmosphere;

With sodium hydroxide; In water; Cooling with ice; Inert atmosphere;

DOI:10.1021/jm100828n

Reference yield:

→ 2-Isopentyl-benzimidazol (946-18-9)

Guidance literature:

α-Isobutyl-Benzimidazol-2-yl-essigsaeure;

upstream raw materials:

4-Methylpentanoic acid

1,2-diamino-benzene