4-Oxocyclohex-1-ene-1-carbonitrile

Base Information

• Chemical Name: 4-Oxocyclohex-1-ene-1-carbonitrile
• CAS No.: 73453-61-9
• Molecular Formula: C7H7NO
• Molecular Weight: 121.139
• DSSTox Substance ID: DTXSID70597013
• Wikidata: Q82492469

Synonyms:4-Oxocyclohex-1-ene-1-carbonitrile;73453-61-9;1-Cyclohexene-1-carbonitrile, 4-oxo-;4-oxocyclohexene-1-carbonitrile;starbld0034076;SCHEMBL7420846;DTXSID70597013;RTJYIRMFYYDFQJ-UHFFFAOYSA-N;DB-219022;EN300-1704179

Chemical Property of 4-Oxocyclohex-1-ene-1-carbonitrile

Chemical Property:

• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.052763847
• Heavy Atom Count: 9
• Complexity: 206

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=CCC1=O)C#N

Technology Process of 4-Oxocyclohex-1-ene-1-carbonitrile

There total 2 articles about 4-Oxocyclohex-1-ene-1-carbonitrile 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: 10.0%

2-tert-Butoxy-4-trimethylsilanyloxy-cyclohex-3-enecarbonitrile (91294-47-2,91294-48-3) → 2-tert-Butoxy-4-oxo-cyclohexanecarbonitrile (91281-55-9,91281-56-0) + 4-oxocyclohex-1-ene-1-carbonitrile (73453-61-9)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; for 0.25h; Ambient temperature;

DOI:10.1021/jo00193a034

Reference yield:

danishefsky's diene (54125-02-9) + acrylonitrile (107-13-1,25014-41-9) → 4-oxocyclohex-1-ene-1-carbonitrile (73453-61-9)

Guidance literature:

With tetrahydrofuran; hydrogenchloride; Yield given. Multistep reaction; 1) benzene / 22h / reflux;

DOI:10.1021/jo01301a016

Reference yield:

4-oxocyclohex-1-ene-1-carbonitrile (73453-61-9) → 4-cyanophenol (767-00-0)

Guidance literature:

With oxygen; lithium diisopropyl amide; Yield given. Multistep reaction;

DOI:10.1021/jo01301a016

upstream raw materials:

2-tert-Butoxy-4-trimethylsilanyloxy-cyclohex-3-enecarbonitrile

danishefsky's diene

acrylonitrile

Downstream raw materials:

4-cyanophenol

4-hydroxycyclohex-1-ene-1-carbonitrile

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