4-(3-Oxocyclohexyl)benzonitrile

Base Information

• Chemical Name: 4-(3-Oxocyclohexyl)benzonitrile
• CAS No.: 123732-09-2
• Molecular Formula: C13H13NO
• Molecular Weight: 199.252
• DSSTox Substance ID: DTXSID50577717
• Nikkaji Number: J1.312.534A
• Mol file: 123732-09-2.mol

Synonyms:3-(4-CYANOPHENYL)CYCLOHEXANONE;123732-09-2;4-(3-oxocyclohexyl)benzonitrile;MFCD03841072;SCHEMBL3663084;DTXSID50577717;YERDBWDYWNZYDJ-UHFFFAOYSA-N;Benzonitrile, 4-(3-oxocyclohexyl)-;AKOS006277591;AS-36316

Chemical Property of 4-(3-Oxocyclohexyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 38.4-39.4 °C
• Boiling Point: 367.332oC at 760 mmHg
• Flash Point: 175.957oC
• PSA: 40.86000
• Density: 1.123g/cm3
• LogP: 2.78498
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.099714038
• Heavy Atom Count: 15
• Complexity: 280

Purity/Quality:

98% ^*data from raw suppliers

3-(4-Cyanophenyl)cyclohexanone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CC(=O)C1)C2=CC=C(C=C2)C#N

Technology Process of 4-(3-Oxocyclohexyl)benzonitrile

There total 12 articles about 4-(3-Oxocyclohexyl)benzonitrile 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: 93.0%

cyclohexenone (930-68-7) → 4-(3-oxocyclohexyl)benzonitrile (123732-09-2)

Guidance literature:

With chloro-trimethyl-silane; at -78 - 10 ℃; for 5h;

DOI:10.1021/ja00036a060

Reference yield: 93.0%

cyclohexenone (930-68-7) + (4-cyanophenyl)zinc pivalate → 4-(3-oxocyclohexyl)benzonitrile (123732-09-2)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; chloro-trimethyl-silane; In tetrahydrofuran; at 25 ℃; for 2h;

DOI:10.1002/chem.201403015

Reference yield: 93.0%

(4-cyanophenyl)[2-(hydroxymethyl)phenyl]dimethylsilane + cyclohexenone (930-68-7) → 4-(3-oxocyclohexyl)benzonitrile (123732-09-2)

Guidance literature:

[Rh(OH)(cod)]2; In tetrahydrofuran; at 35 ℃; for 6h;

DOI:10.1021/ja071969r

upstream raw materials:

cyclohexenone

4-bromobenzenecarbonitrile

4-iodobenzonitrile

4-cyanophenylboronic acid