1-(4-Methylphenyl)cyclohexanecarbonitrile

Base Information

• Chemical Name: 1-(4-Methylphenyl)cyclohexanecarbonitrile
• CAS No.: 1206-13-9
• Molecular Formula: C14H17N
• Molecular Weight: 199.296
• Hs Code.: 29269095
• European Community (EC) Number: 214-888-4
• NSC Number: 155170
• DSSTox Substance ID: DTXSID20152919
• Nikkaji Number: J217.051E
• Wikidata: Q72494750
• Mol file: 1206-13-9.mol

Synonyms:1206-13-9;1-(4-Methylphenyl)cyclohexanecarbonitrile;1-(p-Tolyl)cyclohexanecarbonitrile;1-(4-METHYLPHENYL)-1-CYCLOHEXANECARBONITRILE;1-(4-methylphenyl)cyclohexane-1-carbonitrile;1-p-tolylcyclohexanecarbonitrile;EINECS 214-888-4;NSC155170;Cyclohexanecarbonitrile, 1-(4-methylphenyl)-;SCHEMBL181275;DTXSID20152919;MFCD00066917;STK503800;AKOS005171594;1-(P-tolyl)cyclohexane-1-carbonitrile;AM10610;NSC 155170;NSC-155170;LS-02210;CS-0442247;FT-0605866;A892160;J-505110

Chemical Property of 1-(4-Methylphenyl)cyclohexanecarbonitrile

Chemical Property:

• Appearance/Colour: clear colourless to yellowish liquid
• Vapor Pressure: 7.43E-05mmHg at 25°C
• Refractive Index: 1.5302-1.5322
• Boiling Point: 342.6 °C at 760 mmHg
• Flash Point: 128.1 °C
• PSA: 23.79000
• Density: 1.01 g/cm³
• LogP: 3.72048
• Storage Temp.: 2-8°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 199.136099547
• Heavy Atom Count: 15
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

1-(p-Tolyl)-1-cyclohexanecarbonitrile ^*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: CC1=CC=C(C=C1)C2(CCCCC2)C#N

Technology Process of 1-(4-Methylphenyl)cyclohexanecarbonitrile

There total 4 articles about 1-(4-Methylphenyl)cyclohexanecarbonitrile 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: 79.0%

trimethylsilyl cyanide (7677-24-9) + 1-cyclohex-1-enyl-4-methylbenzene (1821-23-4) → 1-(4-methylphenyl)cyclohexanecarbonitrile (1206-13-9)

Guidance literature:

trimethylsilyl cyanide; With trifluorormethanesulfonic acid; In 4-methyl-1,2,3-trifluorobenzene; at -20 ℃; for 0.0833333h; Inert atmosphere;

1-cyclohex-1-enyl-4-methylbenzene; In 4-methyl-1,2,3-trifluorobenzene; at -20 - 0 ℃; Inert atmosphere;

DOI:10.1021/ol902244e

Reference yield:

(4-methylphenyl)acetonitrile (2947-61-7) + 1,5-dibromo-pentane (111-24-0) → 1-(4-methylphenyl)cyclohexanecarbonitrile (1206-13-9)

Guidance literature:

With sodium chloride; In water; dimethyl sulfoxide;

Reference yield:

(4-methylphenyl)acetonitrile (2947-61-7) → 1-(4-methylphenyl)cyclohexanecarbonitrile (1206-13-9)

Guidance literature:

With sodium hexamethyldisilazane; Inert atmosphere; Schlenk technique;

DOI:10.1021/ja4068707

upstream raw materials:

(4-methylphenyl)acetonitrile

1,5-dibromo-pentane

trimethylsilyl cyanide

1-cyclohex-1-enyl-4-methylbenzene

Downstream raw materials:

1-p-tolyl-cyclohexanecarboxylic acid

1-(p-tolyl)cyclohexanecarbaldehyde

cyclohexyl(p-tolyl)methanone