1-Methyl-6-nitrobenzimidazole

Base Information

• Chemical Name: 1-Methyl-6-nitrobenzimidazole
• CAS No.: 5381-79-3
• Molecular Formula: C8H7 N3 O2
• Molecular Weight: 177.162
• Hs Code.: 2933990090
• NSC Number: 12003
• DSSTox Substance ID: DTXSID60202088
• Nikkaji Number: J640.950D
• Wikidata: Q83075341
• ChEMBL ID: CHEMBL347689
• Mol file: 5381-79-3.mol

Synonyms:1-methyl-6-nitrobenzimidazole;5381-79-3;1-methyl-6-nitro-1H-benzimidazole;1-Methyl-6-Nitro-1H-benzo[d]imidazole;1H-Benzimidazole, 1-methyl-6-nitro-;1-methyl-6-nitro-1H-1,3-benzimidazole;1-N-Methyl-5(6)-nitrobenzimidazole;CCRIS 3323;NSC 12003;Benzimidazole, 1-methyl-6-nitro-;MFCD00962814;1-methyl-6-nitro-1H-1,3-benzodiazole;NSC12003;Oprea1_603510;CHEMBL347689;SCHEMBL1489409;DTXSID60202088;AC6321;NSC-12003;STK662206;AKOS000369164;LS-33053;SY014165;CS-0204792;1H-Benzimidazole, 1-methyl-6-nitro- (9CI);12P-635;A914708

Chemical Property of 1-Methyl-6-nitrobenzimidazole

Chemical Property:

• Vapor Pressure: 2.52E-05mmHg at 25°C
• Boiling Point: 358.6°Cat760mmHg
• Flash Point: 170.7°C
• PSA: 63.64000
• Density: 1.42g/cm³
• LogP: 2.00470
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 177.053826475
• Heavy Atom Count: 13
• Complexity: 216

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-6-nitrobenzimidazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C=C(C=C2)[N+](=O)[O-]

Technology Process of 1-Methyl-6-nitrobenzimidazole

There total 13 articles about 1-Methyl-6-nitrobenzimidazole 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: 43.0%

Dimethyl oxalate (553-90-2) + 5-nitrobenzimidazole (94-52-0) → 1-methyl-6-nitro-1H-benzoimidazole (5381-79-3) + 1-methyl-5-nitro-1H-benzo[d]imidazole (5381-78-2)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; Heating;

DOI:10.1016/S0040-4020(01)87933-3

Reference yield: 40.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 4-Nitrophenylene-1,2-diamine (99-56-9) → 1-methyl-6-nitro-1H-benzoimidazole (5381-79-3)

Guidance literature:

With hydrogenchloride; In ethanol; at 80 ℃; for 1.5h;

Reference yield: 40.0%

Dimethyl oxalate (553-90-2) + 5-nitrobenzimidazole (94-52-0) → 1-methyl-6-nitro-1H-benzoimidazole (5381-79-3)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; Heating;

DOI:10.1016/S0040-4039(01)90086-3

upstream raw materials:

formic acid

N₂-methyl-4-nitrobenzene-1,2-diamine

formaldehyd

4-Nitrophenylene-1,2-diamine

Downstream raw materials:

1-methyl-1H-benzo[d]imidazol-5-amine

1-methyl-6-amino-1H-benzo[d]imidazole

1-methyl-6-nitro-1H-benzo[d]imidazol-2-amine