3-(2-Oxo-1-phenylcyclohexyl)propanenitrile

Base Information

• Chemical Name: 3-(2-Oxo-1-phenylcyclohexyl)propanenitrile
• CAS No.: 32231-10-0
• Molecular Formula: C15H17 N O
• Molecular Weight: 227.306
• NSC Number: 97792
• DSSTox Substance ID: DTXSID80294743
• Mol file: 32231-10-0.mol

Synonyms:3-(2-oxo-1-phenylcyclohexyl)propanenitrile;32231-10-0;NSC97792;SCHEMBL435389;DTXSID80294743;ULQSBYHOJARFRN-UHFFFAOYSA-N;NSC-97792;2-phenyl-2-(2-cyanoethyl)cyclohexanone

Chemical Property of 3-(2-Oxo-1-phenylcyclohexyl)propanenitrile

Chemical Property:

• Vapor Pressure: 8.93E-07mmHg at 25°C
• Boiling Point: 405.2°Cat760mmHg
• Flash Point: 198.9°C
• Density: 1.066g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.131014166
• Heavy Atom Count: 17
• Complexity: 321

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(C(=O)C1)(CCC#N)C2=CC=CC=C2

Technology Process of 3-(2-Oxo-1-phenylcyclohexyl)propanenitrile

There total 3 articles about 3-(2-Oxo-1-phenylcyclohexyl)propanenitrile 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%

(RS)-2-phenylcyclohexanone (1444-65-1) + acrylonitrile (107-13-1,25014-41-9) → 2-(2'-Cyano-ethyl)-2-phenyl-cyclohexan-1-on (32231-10-0)

Guidance literature:

In 1,4-dioxane; triton B surfactant; at 20 ℃; for 3h;

Reference yield:

(RS)-2-phenylcyclohexanone (1444-65-1) → 2-(2'-Cyano-ethyl)-2-phenyl-cyclohexan-1-on (32231-10-0)

Guidance literature:

With diethyl ether; sodium amide; benzene; anschliessend Erwaermen mit 3-Chlor-propionitril;

DOI:10.1021/ja01196a013

Reference yield:

(RS)-2-phenylcyclohexanone (1444-65-1) + diethyl ether (60-29-7,927820-24-4) + sodium amide + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 2-(2'-Cyano-ethyl)-2-phenyl-cyclohexan-1-on (32231-10-0)

Guidance literature:

anschliessend Erwaermen mit 3-Chlor-propionitril;

DOI:10.1021/ja01196a013

upstream raw materials:

(RS)-2-phenylcyclohexanone

acrylonitrile

diethyl ether

benzene

Downstream raw materials:

4a-phenyl-decahydro-quinoline

trans-N-Methyl-4a-phenyl-Δ⁸-octahydro-chinol-2-on

cis-N-Methyl-4a-phenyl-Δ⁸-octahydro-chinol-2-on

3-(2-oxo-1-phenyl-cyclohexyl)-propionic acid methyl ester

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