6-(4-Chlorophenyl)-6-oxohexanenitrile

Base Information

• Chemical Name: 6-(4-Chlorophenyl)-6-oxohexanenitrile
• CAS No.: 61719-28-6
• Molecular Formula: C12H12ClNO
• Molecular Weight: 221.686
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID20605970
• Wikidata: Q82504464

Synonyms:6-(4-CHLOROPHENYL)-6-OXOHEXANENITRILE;61719-28-6;MFCD02260659;SCHEMBL11657540;DTXSID20605970;AKOS016019565;DB-306877

Chemical Property of 6-(4-Chlorophenyl)-6-oxohexanenitrile

Chemical Property:

• Vapor Pressure: 1.42E-06mmHg at 25°C
• Boiling Point: 398.9°C at 760 mmHg
• Flash Point: 195.1°C
• PSA: 40.86000
• Density: 1.152g/cm³
• LogP: 3.60668
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 221.0607417
• Heavy Atom Count: 15
• Complexity: 248

Purity/Quality:

97% ^*data from raw suppliers

6-(4-Chlorophenyl)-6-oxohexanenitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CCCCC#N)Cl

Technology Process of 6-(4-Chlorophenyl)-6-oxohexanenitrile

There total 7 articles about 6-(4-Chlorophenyl)-6-oxohexanenitrile 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: 96.0%

((1-(4-chlorophenyl)vinyl)oxy)trimethylsilane (58518-76-6) + cyclobutanone O-(4-(trifluoromethyl)benzoyl) oxime → 6-(4-chlorophenyl)-6-oxohexanenitrile (61719-28-6)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; disodium hydrogenphosphate; triphenylphosphine; palladium dichloride; In 1,4-dioxane; at 25 ℃; for 12h; Schlenk technique; Inert atmosphere; Irradiation;

DOI:10.1039/c9cc08077e

Reference yield: 95.0%

4’-chloro-2,3,4,5-tetrahydro-1,1’-biphenyl (17380-84-6) → 6-(4-chlorophenyl)-6-oxohexanenitrile (61719-28-6)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trimethylsilylazide; oxygen; In acetonitrile; at 80 ℃; for 36h; under 760.051 Torr; regioselective reaction; Schlenk technique;

DOI:10.1021/ja403824y

Reference yield: 74.0%

4-vinylbenzyl chloride (1073-67-2,24991-47-7) + cyclobutanone O-(4-(trifluoromethyl)benzoyl) oxime → 6-(4-chlorophenyl)-6-oxohexanenitrile (61719-28-6)

Guidance literature:

With fac-tris(2-phenylpyridinato-N,C₂')iridium(III); dimethyl sulfoxide; at 20 ℃; for 10h; Schlenk technique; Inert atmosphere; Irradiation;

DOI:10.1039/C8CC07072E

upstream raw materials:

4’-chloro-2,3,4,5-tetrahydro-1,1’-biphenyl

ethyl (4-chlorobenzoyl)acetate

para-chloroacetophenone

((1-(4-chlorophenyl)vinyl)oxy)trimethylsilane

Downstream raw materials:

4'-chloro-5-cyanovalerophenone O-(2-aminoethyl) oxime hydrochloride

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