4-Cyano-4-phenylcyclohexanone

Base Information

• Chemical Name: 4-Cyano-4-phenylcyclohexanone
• CAS No.: 25115-74-6
• Molecular Formula: C13H13NO
• Molecular Weight: 199.252
• Hs Code.: 29143990
• European Community (EC) Number: 246-631-7
• DSSTox Substance ID: DTXSID80179804
• Nikkaji Number: J236.058F
• Wikidata: Q72458804
• Mol file: 25115-74-6.mol

Synonyms:4-Cyano-4-phenylcyclohexanone;25115-74-6;4-Oxo-1-phenylcyclohexanecarbonitrile;4-oxo-1-phenylcyclohexane-1-carbonitrile;Cyclohexanecarbonitrile, 4-oxo-1-phenyl-;4-Oxo-1-phenylcyclohexanenitrile;EINECS 246-631-7;4-cyano-4-phenyl-cyclohexanone;MFCD00044816;4-oxo-1-phenyl-cyclohexanecarbonitrile;4-cyano-4phenylcyclohexanone;4-phenyl 4-cyanocylohexanone;4-phenyl 4-cyanocyclohexanone;SCHEMBL735798;DTXSID80179804;HMS1779L01;1-Phenyl-4-oxocyclohexanecarbonitrile;AKOS000120734;CS-W010507;4-oxo-1-phenyl-cyclohexane carbonitrile;4-Oxo-1-phenylcyclohexanecarbonitrile #;4-oxo-1-phenyl-1-cyclohexanecarbonitrile;AS-38196;EU-0014973;FT-0618293;O0470;EN300-21033;A817653;Z104486458;4-OXO-1-PHENYLCYCLOHEXANECARBONITRILE

Chemical Property of 4-Cyano-4-phenylcyclohexanone

Chemical Property:

• Appearance/Colour: white to beige crystalline solid
• Vapor Pressure: 6.22E-06mmHg at 25°C
• Melting Point: 114-119 °C
• Refractive Index: 1.557
• Boiling Point: 378.6 °C at 760 mmHg
• Flash Point: 182.8 °C
• PSA: 40.86000
• Density: 1.122 g/cm³
• LogP: 2.59108
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.099714038
• Heavy Atom Count: 15
• Complexity: 283

Purity/Quality:

99% ^*data from raw suppliers

4-Cyano-4-phenylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1=O)(C#N)C2=CC=CC=C2

Technology Process of 4-Cyano-4-phenylcyclohexanone

There total 17 articles about 4-Cyano-4-phenylcyclohexanone 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%

methyl 5-cyano-5-phenyl-2-oxocyclohexanecarboxylate (38289-20-2) → 4-cyano-4-phenylcyclohexanone (25115-74-6)

Guidance literature:

With sulfuric acid; water; acetic acid; at 100 ℃; for 24h;

Reference yield: 90.0%

8-Phenyl-1,4-dioxaspiro<4.5>decan-8-carbonitril (51509-98-9) → 4-cyano-4-phenylcyclohexanone (25115-74-6)

Guidance literature:

With acetic acid; for 20h; Heating;

DOI:10.1002/ardp.19803130603

Reference yield: 83.0%

5-cyano-2-oxo-5-phenyl-cyclohexane carboxylic acid ethyl ester (1189795-95-6) → 4-cyano-4-phenylcyclohexanone (25115-74-6)

Guidance literature:

With hydrogenchloride; In water; acetic acid; for 3.5h; Heating;

upstream raw materials:

methyl 5-cyano-5-phenyl-2-oxocyclohexanecarboxylate

8-Phenyl-1,4-dioxaspiro<4.5>decan-8-carbonitril

4-Cyano-4-phenylcyclohex-1-enyl acetate

1,5-dichloropentan-3-one

Downstream raw materials:

4-Cyano-4-phenylcyclohex-1-enyl acetate

(S)-4-Cyano-4-phenylcyclohex-1-enyl acetate

8-Phenyl-1,4-dioxaspiro<4.5>decan-8-carbonitril

4-hydroxy-1-phenylcyclohexanecarbonitrile