4-Isoxazolepropanenitrile,3,5-dimethyl-(9CI)

Base Information

• Chemical Name: 4-Isoxazolepropanenitrile,3,5-dimethyl-(9CI)
• CAS No.: 116422-98-1
• Molecular Formula: C₈H₁₀N₂O
• Molecular Weight: 150.18
• Mol file: 116422-98-1.mol

Synonyms:

Chemical Property of 4-Isoxazolepropanenitrile,3,5-dimethyl-(9CI)

Chemical Property:

• Vapor Pressure: 0.000293mmHg at 25°C
• Melting Point: 53-54 °C(Solv: benzene (71-43-2); hexane (110-54-3))
• Boiling Point: 321.7oC at 760 mmHg
• PKA: -1.34±0.28(Predicted)
• Flash Point: 148.4oC
• PSA: 49.82000
• Density: 1.067g/cm3
• LogP: 1.74758

Purity/Quality:

98%min ^*data from raw suppliers

3,5-DIMETHYL-4'-(2-CYANOETHYL)-ISOXAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 4-Isoxazolepropanenitrile,3,5-dimethyl-(9CI)

There total 2 articles about 4-Isoxazolepropanenitrile,3,5-dimethyl-(9CI) 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: 11.0%

4-Acetyl-5-oximinohexanenitrile → 4-(2-Cyanoethyl)-3,5-dimethylisoxazole (116422-98-1)

Guidance literature:

With acetic anhydride; acetyl chloride; at 100 - 130 ℃; for 4h;

DOI:10.1021/jo00056a021

Reference yield:

4-Acetyl-5-oxohexanenitrile (21603-67-8) → 4-(2-Cyanoethyl)-3,5-dimethylisoxazole (116422-98-1)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. hydroxylammonium sulfate, aq. NaOH / CH₂Cl₂ / 16 h

2: 11 percent / acetyl chloride, acetic anhydride / 4 h / 100 - 130 °C

With sodium hydroxide; hydroxyammonium sulfate; acetic anhydride; acetyl chloride; In dichloromethane;

DOI:10.1021/jo00056a021

upstream raw materials:

4-Acetyl-5-oxohexanenitrile

Refernces