4-Nitro-1H-benzo[d]imidazol-2(3H)-one

Base Information

• Chemical Name: 4-Nitro-1H-benzo[d]imidazol-2(3H)-one
• CAS No.: 85330-50-3
• Molecular Formula: C₇H₅N₃O₃
• Molecular Weight: 179.135
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID40399940
• Mol file: 85330-50-3.mol

Synonyms:85330-50-3;4-Nitro-1H-benzo[d]imidazol-2(3H)-one;4-Nitro-1,3-dihydro-2H-benzimidazol-2-one;4-nitro-1,3-dihydrobenzimidazol-2-one;4-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one;SCHEMBL259821;7-nitro-2-hydroxybenzimidazole;SCHEMBL3159742;DTXSID40399940;NEXYNHXFBYYIHI-UHFFFAOYSA-N;MFCD09835484;AKOS006327085;AG-0030;4-Nitro-1,3-dihydro-benzoimidazol-2-one;CS-0155820;FT-0770075;D82509

Chemical Property of 4-Nitro-1H-benzo[d]imidazol-2(3H)-one

Chemical Property:

• Boiling Point: 211.5±19.0 °C(Predicted)
• PKA: 10.67±0.30(Predicted)
• PSA: 94.47000
• Density: 1.506±0.06 g/cm3(Predicted)
• LogP: 1.28760
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.03309103
• Heavy Atom Count: 13
• Complexity: 250

Purity/Quality:

97% ^*data from raw suppliers

4-Nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])NC(=O)N2

Technology Process of 4-Nitro-1H-benzo[d]imidazol-2(3H)-one

There total 14 articles about 4-Nitro-1H-benzo[d]imidazol-2(3H)-one 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: 97.0%

urea (57-13-6) + 2,3-diamino-nitrobenzene (3694-52-8) → 4-nitro-1H-benzo[d]imidazole-2(3H)-one (85330-50-3)

Guidance literature:

In dimethyl sulfoxide;

DOI:10.1016/S0960-894X(98)00474-0

Reference yield: 88.0%

1,1'-carbonyldiimidazole (530-62-1) + 2,3-diamino-nitrobenzene (3694-52-8) → 4-nitro-1H-benzo[d]imidazole-2(3H)-one (85330-50-3)

Guidance literature:

In tetrahydrofuran; for 2h; Reflux;

Reference yield: 81.1%

bis(trichloromethyl) carbonate (32315-10-9) + 2,3-diamino-nitrobenzene (3694-52-8) → 4-nitro-1H-benzo[d]imidazole-2(3H)-one (85330-50-3)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 75 ℃; for 1h;

upstream raw materials:

3-nitrophthalic acid anhydride

urea

2,3-diamino-nitrobenzene

2-benzyl-4⁽⁷⁾-nitrobenzimidazole

Downstream raw materials:

4-amino-1,3-dihydro-benzimidazole-2-one

4-(4-benzylpiperazin-1-yl)-1,3-dihydro-benzoimidazol-2-one

7-Nitro-2-chlor-benzimidazol

1-(4-(trifluoromethyl)benzyl)-3-(2,3-dihydro-2-oxo-1H-benzo[d]imidazol-4-yl)urea