4-Oxo-3-phenylpentanenitrile

Base Information

• Chemical Name: 4-Oxo-3-phenylpentanenitrile
• CAS No.: 21953-95-7
• Molecular Formula: C11H11 N O
• Molecular Weight: 173.214
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID10397852
• Nikkaji Number: J672.973H
• Mol file: 21953-95-7.mol

Synonyms:4-oxo-3-phenylpentanenitrile;21953-95-7;4-OXO-3-PHENYL-PENTANENITRILE;3-oxo-2-phenylbutyl cyanide;3-Phenyl-4-oxopentanenitrile;4-keto-3-phenyl-valeronitrile;DTXSID10397852;AKOS006274774;2-(4-CARBOXYPHENOXY)-2-PIVALOYL-2,4-DICHLOROACETANILIDE

Chemical Property of 4-Oxo-3-phenylpentanenitrile

Chemical Property:

• PSA: 40.86000
• LogP: 2.27288
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 173.084063974
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

99.90% ^*data from raw suppliers

4-Oxo-3-phenylpentanenitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(CC#N)C1=CC=CC=C1

Technology Process of 4-Oxo-3-phenylpentanenitrile

There total 4 articles about 4-Oxo-3-phenylpentanenitrile 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: 77.0%

cinnamonitrile (4360-47-8) + acetic anhydride (108-24-7) → 3-phenyl-4-oxopentane-1-nitrile (21953-95-7)

Guidance literature:

With tetrabutylammomium bromide; In N,N-dimethyl-formamide; at 25 ℃; electrochemical reduction;

DOI:10.1016/0040-4020(95)01018-1

Reference yield: 76.0%

cinnamic nitrile (1885-38-7) + acetic anhydride (108-24-7) → 3-phenyl-4-oxopentane-1-nitrile (21953-95-7)

Guidance literature:

With chloro-trimethyl-silane; magnesium; In N,N-dimethyl-formamide; at 5 - 10 ℃; for 15h;

DOI:10.1021/ol016376e

Reference yield: 44.0%

cinnamic nitrile (1885-38-7) + acetyl chloride (75-36-5) → 3-phenyl-4-oxopentane-1-nitrile (21953-95-7)

Guidance literature:

With magnesium; In N,N-dimethyl-formamide; at 5 - 10 ℃; for 15h;

DOI:10.1021/ol016376e

upstream raw materials:

cinnamonitrile

acetic anhydride

cinnamic nitrile

acetyl chloride

Downstream raw materials:

4-cyanomethyl-N,N-dimethyl-5-oxo-4-phenylhexanamide

3-(2-methyl-1,3-dioxolan-2-yl)-3-phenylpropionitrile