2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one

Base Information

• Chemical Name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one
• CAS No.: 327091-99-6
• Molecular Formula: C15H11N3O3
• Molecular Weight: 281.271
• DSSTox Substance ID: DTXSID401319830
• ChEMBL ID: CHEMBL1483402

Synonyms:2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one;327091-99-6;2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone;2-(1H-Benzoimidazol-2-yl)-1-(4-nitro-phenyl)-ethanone;Oprea1_284149;MLS001004788;CHEMBL1483402;DTXSID401319830;HMS2761N07;2-(4-nitrophenacyl)-1h-benzimidazole;AKOS000115198;SMR000348371;EN300-01469;AB00649257-02;Z56792327

Chemical Property of 2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 281.08004122
• Heavy Atom Count: 21
• Complexity: 402

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Technology Process of 2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one

There total 3 articles about 2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-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:

4-nitro-benzoic acid 2-[1-(4-nitro-benzoyl)-1H-benzoimidazol-2-yl]-1-(4-nitro-phenyl)-vinyl ester → 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethan-1-one (327091-99-6)

Guidance literature:

With morpholine; In N,N-dimethyl-formamide; butan-1-ol; for 0.5h; Heating;

DOI:10.1023/A:1013223531612

Reference yield:

2-Methyl-1H-benzimidazole (615-15-6) → 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethan-1-one (327091-99-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N

2: morpholine / butan-1-ol; dimethylformamide / 0.5 h / Heating

With morpholine; triethylamine; In N,N-dimethyl-formamide; butan-1-ol;

DOI:10.1023/A:1013223531612

Reference yield:

4-nitro-benzoyl chloride (122-04-3) → 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethan-1-one (327091-99-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N

2: morpholine / butan-1-ol; dimethylformamide / 0.5 h / Heating

With morpholine; triethylamine; In N,N-dimethyl-formamide; butan-1-ol;

DOI:10.1023/A:1013223531612

upstream raw materials:

2-Methyl-1H-benzimidazole

4-nitro-benzoyl chloride

Downstream raw materials:

C₂₂H₁₄N₆O₄

C₂₂H₁₆N₆O₄

C₃₄H₂₇N₇O₂

C₂₄H₁₈N₄O₄

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