3,4-dimethoxybenzonitrile Oxide

Base Information

• Chemical Name: 3,4-dimethoxybenzonitrile Oxide
• CAS No.: 153788-75-1
• Molecular Formula: C9H9NO3
• Molecular Weight: 179.175
• DSSTox Substance ID: DTXSID40451658
• Nikkaji Number: J757.091K
• Wikidata: Q82271779
• Mol file: 153788-75-1.mol

Synonyms:3,4-dimethoxybenzonitrile Oxide;Benzonitrile, 3,4-dimethoxy-, N-oxide;153788-75-1;3,4-Dimethoxybenzonitrileoxide;SCHEMBL2248550;DTXSID40451658

Chemical Property of 3,4-dimethoxybenzonitrile Oxide

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.058243149
• Heavy Atom Count: 13
• Complexity: 217

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C#[N+][O-])OC

Technology Process of 3,4-dimethoxybenzonitrile Oxide

There total 3 articles about 3,4-dimethoxybenzonitrile 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:

3,4-Dimethoxy-benzaldehyde oxime (2169-98-4,39627-82-2) → 3,4-dimethoxybenzonitrile oxide (153788-75-1)

Guidance literature:

With chloroamine-T; In ethanol; at 20 ℃; for 0.0333333h;

Reference yield:

N-hydroxy-3,4-dimethoxybenzenecarboximidoyl chloride (105363-12-0) → 3,4-dimethoxybenzonitrile oxide (153788-75-1)

Guidance literature:

With triethylamine; In benzene;

Reference yield:

3,4-dimethoxy-benzaldehyde (120-14-9) → 3,4-dimethoxybenzonitrile oxide (153788-75-1)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₂OH*HCl; Na₂CO₃ / ethanol; H₂O / 1 h / 60 °C

2: pyridine; NCS / 0.5 h / 60 °C

With pyridine; N-chloro-succinimide; hydroxylamine hydrochloride; sodium carbonate; In ethanol; water;

DOI:10.1016/S0960-894X(02)00179-8

upstream raw materials:

N-hydroxy-3,4-dimethoxybenzenecarboximidoyl chloride

3,4-Dimethoxy-benzaldehyde oxime

3,4-dimethoxy-benzaldehyde

Downstream raw materials:

C₂₄H₂₇NO₇

N-(3-(3,4-dimethoxyphenyl)isoxazol-5-yl)methyl-2-(diethylamino)ethanamide