4-Cyanobenzonitrile oxide

Base Information

• Chemical Name: 4-Cyanobenzonitrile oxide
• CAS No.: 10447-96-8
• Molecular Formula: C8H4N2O
• Molecular Weight: 144.133
• DSSTox Substance ID: DTXSID00508399
• Nikkaji Number: J1.069.817K
• Wikidata: Q82365277
• Mol file: 10447-96-8.mol

Synonyms:terephthalonitrile oxide;10447-96-8;4-cyanobenzonitrile oxide;SCHEMBL2238997;DTXSID00508399;REDDCKWAMXYDEQ-UHFFFAOYSA-N

Chemical Property of 4-Cyanobenzonitrile oxide

Chemical Property:

• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 144.032362755
• Heavy Atom Count: 11
• Complexity: 231

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C#[N+][O-]

Technology Process of 4-Cyanobenzonitrile oxide

There total 5 articles about 4-Cyanobenzonitrile 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:

4-cyanobenzaldehyde oxime (52707-54-7,52707-59-2,64847-77-4) → 4-cyano-benzonitrile N-oxide (10447-96-8)

Guidance literature:

With N-chloro-succinimide; In N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2011.04.030

Reference yield:

4-cyano-N-hydroxy-benzenecarboximidoyl chloride (123476-70-0) → 4-cyano-benzonitrile N-oxide (10447-96-8)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 5 ℃; for 0.0333333h; regioselective reaction;

DOI:10.1016/j.bmcl.2012.12.101

Reference yield:

(Z)-4-cyano-N-hydroxybenzimidoyl chloride (123476-70-0) → 4-cyano-benzonitrile N-oxide (10447-96-8)

Guidance literature:

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

DOI:10.1016/j.tetlet.2006.11.140

upstream raw materials:

(Z)-4-cyano-N-hydroxybenzimidoyl chloride

4-cyanobenzaldehyde oxime

4-cyano-N-hydroxy-benzenecarboximidoyl chloride

4-cyanobenzaldehyde

Downstream raw materials:

C₂₃H₂₂N₂O₅

C₂₄H₁₄N₆O₅S

C₂₄H₁₃BrN₆O₅S

C₂₅H₁₆N₆O₆S