Benzonitrile, 2-nitro-, N-oxide

Base Information

• Chemical Name: Benzonitrile, 2-nitro-, N-oxide
• CAS No.: 66912-26-3
• Molecular Formula: C7H4N2O3
• Molecular Weight: 164.12
• DSSTox Substance ID: DTXSID50473447
• Wikidata: Q82302847
• Mol file: 66912-26-3.mol

Synonyms:Benzonitrile, 2-nitro-, N-oxide;66912-26-3;2-nitro-benzonitrile oxide;SCHEMBL2246067;DTXSID50473447

Chemical Property of Benzonitrile, 2-nitro-, N-oxide

Chemical Property:

• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.02219199
• Heavy Atom Count: 12
• Complexity: 234

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C#[N+][O-])[N+](=O)[O-]

Technology Process of Benzonitrile, 2-nitro-, N-oxide

There total 6 articles about Benzonitrile, 2-nitro-, N-oxide 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:

N-hydroxy-2-nitrobenzimidoyl chloride (35447-75-7) → o-nitrobenzonitrile N-oxide (66912-26-3)

Guidance literature:

With triethylamine; In diethyl ether; at 0 ℃;

Reference yield:

2-nitrobenzaldehyde oxime (3717-25-7,4836-00-4,6635-41-2) → o-nitrobenzonitrile N-oxide (66912-26-3)

Guidance literature:

With N-Bromosuccinimide; triethylamine; Multistep reaction; 1.) DMF, 2.) DMF, 1 h;

DOI:10.1002/jhet.5570300606

Reference yield:

(Z)-N-hydroxy-2-nitro-benzimidoyl chloride (35447-75-7) → o-nitrobenzonitrile N-oxide (66912-26-3)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 - 5 ℃; for 0.166667h;

DOI:10.1016/j.tetlet.2006.11.140

upstream raw materials:

N-hydroxy-2-nitrobenzimidoyl chloride

syn-2-Nitro-benznitrolsaeure

2-nitrobenzaldehyde oxime

(Z)-N-hydroxy-2-nitro-benzimidoyl chloride

Downstream raw materials:

2-methyl-5-[3-(2-nitro-phenyl)-4,5-dihydro-isoxazol-5-yl]-2H-tetrazole

1-methyl-5-[3-(2-nitro-phenyl)-4,5-dihydro-isoxazol-5-yl]-1H-tetrazole

5-acetoxy-3-(2-nitrophenyl)-2-isoxazoline

(3aS,6aR)-5-(3,5-Dichloro-phenyl)-3-(2-nitro-phenyl)-3a,6a-dihydro-pyrrolo[3,4-d]isoxazole-4,6-dione