1-(4-Chlorophenyl)cyclohexanecarbonitrile

Base Information

• Chemical Name: 1-(4-Chlorophenyl)cyclohexanecarbonitrile
• CAS No.: 64399-28-6
• Molecular Formula: C13H14 Cl N
• Molecular Weight: 219.714
• Hs Code.: 2926909090
• European Community (EC) Number: 264-872-6
• DSSTox Substance ID: DTXSID60214646
• Nikkaji Number: J126.363C
• Wikidata: Q72456680
• Mol file: 64399-28-6.mol

Synonyms:1-(4-Chlorophenyl)cyclohexanecarbonitrile;64399-28-6;1-(4-chlorophenyl)cyclohexane-1-carbonitrile;C13H14ClN;1-(4-chlorophenyl)-1-cyclohexanecarbonitrile;EINECS 264-872-6;1-(4-CHLOROPHENYL)-1-CYCLOHEXANECARBONITRILE, 99;Cyclohexanecarbonitrile, 1-(4-chlorophenyl)-;1-(p-Chlorophenyl)-1-cyclohexanecarbonitrile;SCHEMBL1074339;C13-H14-Cl-N;DTXSID60214646;HMS1664D14;CCG-41912;AKOS002668339;1-(4-Chlorophenyl)cyclohexanecarbonitrile #;CS-0363596;FT-0605847;1-(4-chlorophenyl)-1-cyclohexane-carbonitrile;A867884;SR-01000631954-1

Chemical Property of 1-(4-Chlorophenyl)cyclohexanecarbonitrile

Chemical Property:

• Vapor Pressure: 4.38E-05mmHg at 25°C
• Melting Point: 88 °C
• Refractive Index: 1.5868 (estimate)
• Boiling Point: 350.5°C at 760 mmHg
• Flash Point: 143.5°C
• PSA: 23.79000
• Density: 1.14g/cm³
• LogP: 4.06548
• Storage Temp.: 2-8°C
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 219.0814771
• Heavy Atom Count: 15
• Complexity: 251

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Chlorophenyl)cyclohexane-1-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)(C#N)C2=CC=C(C=C2)Cl

Technology Process of 1-(4-Chlorophenyl)cyclohexanecarbonitrile

There total 2 articles about 1-(4-Chlorophenyl)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: 86.0%

1,5-dibromo-pentane (111-24-0) + p-chlorobenzyl cyanide (140-53-4) → 1-(4-chlorophenyl)-1-cyclohexanecarbonitrile (64399-28-6)

Guidance literature:

With sodium hydride; sodium iodide; In tetrahydrofuran; mineral oil; at 85 ℃; for 14h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201600305

Reference yield:

p-chlorobenzyl cyanide (140-53-4) → 1-(4-chlorophenyl)-1-cyclohexanecarbonitrile (64399-28-6)

Guidance literature:

With sodium hexamethyldisilazane; Inert atmosphere; Schlenk technique;

DOI:10.1021/ja4068707

Reference yield: 85.0%

1-(4-chlorophenyl)-1-cyclohexanecarbonitrile (64399-28-6) → 1-(4-chlorophenyl)cyclohexane-1-carbaldehyde (1267278-69-2)

Guidance literature:

With sodium hydride; zinc(II) chloride; In tetrahydrofuran; mineral oil; at 40 ℃; for 3h; Inert atmosphere; Sealed tube;

DOI:10.1055/s-0039-1690838

upstream raw materials:

1,5-dibromo-pentane

p-chlorobenzyl cyanide

Downstream raw materials:

(1-(4-chlorophenyl)cyclohexyl)methanamine

C₁₄H₁₈ClNO

C₁₅H₂₀ClNO

1-(4-chlorophenyl)cyclohexane-1-carboxylic acid