trans-4-(4-Hexylcyclohexyl)benzonitrile

Base Information

• Chemical Name: trans-4-(4-Hexylcyclohexyl)benzonitrile
• CAS No.: 61204-02-2
• Molecular Formula: C19H27N
• Molecular Weight: 269.43
• European Community (EC) Number: 262-657-1
• DSSTox Substance ID: DTXSID80976719
• Nikkaji Number: J623.505K,J268.414D
• Mol file: 61204-02-2.mol

Synonyms:trans-4-(4-Hexylcyclohexyl)benzonitrile;61204-02-2;4-(4-hexylcyclohexyl)benzonitrile;EINECS 262-657-1;4-(trans-4-Hexylcyclohexyl)benzonitrile;4-((1s,4r)-4-Heptylcyclohexyl)benzonitrile;PCH6;SCHEMBL9156790;SCHEMBL9174057;DTXSID80976719;AKOS015917952;FT-0751454;1alpha-Hexyl-4beta-(4-cyanophenyl)cyclohexane;F16591

Chemical Property of trans-4-(4-Hexylcyclohexyl)benzonitrile

Chemical Property:

• Vapor Pressure: 1.86E-06mmHg at 25°C
• Refractive Index: 1.52
• Boiling Point: 395.3 °C at 760 mmHg
• Flash Point: 194 °C
• PSA: 23.79000
• Density: 0.96 g/cm³
• LogP: 5.80248
• XLogP3: 7.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 269.214349865
• Heavy Atom Count: 20
• Complexity: 297

Purity/Quality:

99% ^*data from raw suppliers

4-(trans-4-Hexylcyclohexyl)benzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1CCC(CC1)C2=CC=C(C=C2)C#N

Technology Process of trans-4-(4-Hexylcyclohexyl)benzonitrile

There total 7 articles about trans-4-(4-Hexylcyclohexyl)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:

4-(4-Hexyl-cyclohexyl)-benzamide → trans-4-(4-hexylcyclohexyl)benzonitrile (61204-02-2)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; at 80 ℃; for 3h;

DOI:10.1080/00268948208072585

Reference yield:

4-(trans-4-n-hexylcyclo-hexyl) benzoic acid (83626-36-2) → trans-4-(4-hexylcyclohexyl)benzonitrile (61204-02-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) SOCl₂; 2) 25 percent aq. NH₃ / 1) DMF, reflux, 2.5 h; 2) DMF, dioxane

2: SOCl₂ / dimethylformamide / 3 h / 80 °C

With ammonium hydroxide; thionyl chloride; In N,N-dimethyl-formamide;

DOI:10.1080/00268948208072585

Reference yield:

1-(4-Chloro-cyclohexyl)-heptan-1-one (344332-47-4) → trans-4-(4-hexylcyclohexyl)benzonitrile (61204-02-2)

Guidance literature:

Multi-step reaction with 6 steps

1: AlCl₃ / 4 h / 45 - 50 °C

2: 80 percent NH₂NH₂, KOH / bis-(2-hydroxy-ethyl) ether / 1 h / Heating

3: AlCl₃ / 3 h / 0 °C

4: Br₂ / dioxane / 5 h

5: 1) SOCl₂; 2) 25 percent aq. NH₃ / 1) DMF, reflux, 2.5 h; 2) DMF, dioxane

6: SOCl₂ / dimethylformamide / 3 h / 80 °C

With potassium hydroxide; ammonium hydroxide; aluminium trichloride; thionyl chloride; bromine; hydrazine hydrate; In 1,4-dioxane; N,N-dimethyl-formamide; diethylene glycol;

DOI:10.1080/00268948208072585

upstream raw materials:

4-(trans-4-n-hexylcyclo-hexyl) benzoic acid

1-(4-Chloro-cyclohexyl)-heptan-1-one

1-[4-(4-Hexyl-cyclohexyl)-phenyl]-ethanone

trans-1-Hexyl-4-phenylcyclohexan

Refernces