alpha-(4-Chlorobutyl)-alpha-ethylbenzeneacetonitrile

Base Information

• Chemical Name: alpha-(4-Chlorobutyl)-alpha-ethylbenzeneacetonitrile
• CAS No.: 1705-61-9
• Molecular Formula: C₁₄H₁₈ClN
• Molecular Weight: 235.757
• DSSTox Substance ID: DTXSID701255956

Synonyms:alpha-(4-Chlorobutyl)-alpha-ethylbenzeneacetonitrile;DTXSID701255956;1705-61-9

Chemical Property of alpha-(4-Chlorobutyl)-alpha-ethylbenzeneacetonitrile

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 235.1127773
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CCCCCl)(C#N)C1=CC=CC=C1

Technology Process of alpha-(4-Chlorobutyl)-alpha-ethylbenzeneacetonitrile

There total 3 articles about alpha-(4-Chlorobutyl)-alpha-ethylbenzeneacetonitrile 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-chlorobutyl bromide (6940-78-9) + 2-phenylbutanenitrile (769-68-6) → (+/-)-2-Ethyl-6-chlor-2-phenyl-hexansaeurenitril (1705-61-9)

Guidance literature:

Multistep reaction; (i) LiNEt₂, (ii) /BRN= 1098275/;

DOI:10.1139/v67-315

Reference yield:

2-phenylbutanenitrile (769-68-6) + 1,4-dichlorobutane (110-56-5) → opt. inakt. 2,7-Diethyl-2,7-diphenyl-octandisaeuredinitril (4771-91-9) + (+/-)-2-Ethyl-6-chlor-2-phenyl-hexansaeurenitril (1705-61-9)

Guidance literature:

Multistep reaction; (i) NaNH₂, dioxane, (ii) /BRN= 635673/;

Reference yield:

→ (+/-)-2-Ethyl-6-chlor-2-phenyl-hexansaeurenitril (1705-61-9)

Guidance literature:

2-Phenyl-butyronitril, 1.) Natriumamid, sd. Bzl. (-> Natrium-Verb.), 2.) 1,4-Dichlor-butan;

upstream raw materials:

4-chlorobutyl bromide

2-phenylbutanenitrile

1,4-dichlorobutane

Downstream raw materials:

2-Aethyl-2-phenyl-heptan-dinitril

3-Aethyl-3-phenyl-2-oxo-cyclohexan-1-carbonsaeure-amid

1-Cyan-2-imino-3-phenyl-3-ethyl-cyclohexan

2-ethyl-2-phenylcyclohexanone

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