6-Oxo-6-phenylhexanenitrile

Base Information

• Chemical Name: 6-Oxo-6-phenylhexanenitrile
• CAS No.: 28353-03-9
• Molecular Formula: C12H13NO
• Molecular Weight: 187.241
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID50447628
• Nikkaji Number: J628.011K
• Wikidata: Q82266499
• Mol file: 28353-03-9.mol

Synonyms:6-OXO-6-PHENYLHEXANENITRILE;28353-03-9;MFCD02260532;DTXSID50447628;AKOS006277461;MS-20931

Chemical Property of 6-Oxo-6-phenylhexanenitrile

Chemical Property:

• Vapor Pressure: 2.16E-05mmHg at 25°C
• Boiling Point: 360.8°C at 760 mmHg
• Flash Point: 172°C
• PSA: 40.86000
• Density: 1.038g/cm³
• LogP: 2.95328
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 187.099714038
• Heavy Atom Count: 14
• Complexity: 220

Purity/Quality:

97% ^*data from raw suppliers

6-Oxo-6-phenylhexanenitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 6-Oxo-6-phenylhexanenitrile

There total 37 articles about 6-Oxo-6-phenylhexanenitrile 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: 92.0%

potassium cyanide + 5-Chloro-1-phenyl-1-pentanone (942-93-8) → 6-oxo-6-phenylhexanenitrile (28353-03-9)

Guidance literature:

In N,N-dimethyl-formamide; at 60 ℃; for 24h; Inert atmosphere;

DOI:10.1002/chem.201703458

Reference yield: 90.0%

1-Phenylcyclohexene (771-98-2) → 6-oxo-6-phenylhexanenitrile (28353-03-9)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trimethylsilylazide; oxygen; In acetonitrile; at 80 ℃; for 36h; under 760.051 Torr; regioselective reaction; Schlenk technique;

DOI:10.1021/ja403824y

Reference yield: 87.0%

hexanedinitrile (111-69-3) + phenylboronic acid (98-80-6) → 6-oxo-6-phenylhexanenitrile (28353-03-9)

Guidance literature:

With [2,2]bipyridinyl; palladium(II) acetylacetonate; toluene-4-sulfonic acid; In water; toluene; at 80 ℃; for 24h; Schlenk technique;

DOI:10.1021/acs.joc.9b02999

upstream raw materials:

5-Chloro-1-phenyl-1-pentanone

sodium cyanide

1-phenylcyclopropan-1-ol

acrylonitrile

Downstream raw materials:

(S)-(+)-2-hydroxy-2-phenylcyclohexanone

2-hydroxy-2-phenylcyclohexanone

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