6-Methyl-1H-benzimidazol-1-ol

Base Information

• Chemical Name: 6-Methyl-1H-benzimidazol-1-ol
• CAS No.: 62376-78-7
• Molecular Formula: C8H8N2O
• Molecular Weight: 148.16200
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60490504
• Wikidata: Q82334303
• Mol file: 62376-78-7.mol

Synonyms:6-Methyl-1H-benzimidazol-1-ol;62376-78-7;SCHEMBL11159254;DTXSID60490504

Chemical Property of 6-Methyl-1H-benzimidazol-1-ol

Chemical Property:

• Melting Point: 176-178 °C(Solv: ethanol (64-17-5))
• Boiling Point: 348.6±35.0 °C(Predicted)
• PKA: -6.48±0.14(Predicted)
• PSA: 38.05000
• Density: 1.27±0.1 g/cm3(Predicted)
• LogP: 1.58200
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 148.063662883
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)N=CN2O

Technology Process of 6-Methyl-1H-benzimidazol-1-ol

There total 10 articles about 6-Methyl-1H-benzimidazol-1-ol 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: 72.0%

1-Hydroxy-6-methyl-3H-benzoimidazol-1-ium; chloride → 5-methyl-benzimidazole 3-oxide (62376-78-7)

Guidance literature:

With ammonium hydroxide;

Reference yield:

N-(4-methyl-2-nitrophenyl)formamide (71894-91-2) → 5-methyl-benzimidazole 3-oxide (62376-78-7)

Guidance literature:

With sodium tetrahydroborate; palladium on activated charcoal; In pyridine; at 35 - 40 ℃; for 0.25h;

Reference yield:

4-methyl-2-nitroaniline (89-62-3) → 5-methyl-benzimidazole 3-oxide (62376-78-7)

Guidance literature:

Multi-step reaction with 6 steps

1: 75 percent / cc. sulphuric acid, ZnCl₂ / acetic acid

2: 67 percent / aq. sulphuric acid / acetic acid / 2.5 h / 100 °C

3: 83 percent / HCl / Heating

4: 46 percent / sodium ethoxide / ethanol; dimethylformamide / 2 h

5: 85 percent / cc. HCl / 4 h

6: 72 percent / aq.NH₃

With hydrogenchloride; ammonium hydroxide; sulfuric acid; sodium ethanolate; zinc(II) chloride; In ethanol; acetic acid; N,N-dimethyl-formamide;

upstream raw materials:

N-(4-methyl-2-nitro-phenyl)-glycine

N-(4-methyl-2-nitrophenyl)formamide

ethyl N-(4-methyl-2-nitrophenyl)glycinate

N-cyanomethyl-4-methyl-2-nitroaniline

Refernces