2-Oxocycloheptanecarbonitrile

Base Information

• Chemical Name: 2-Oxocycloheptanecarbonitrile
• CAS No.: 7391-45-9
• Molecular Formula: C8H11NO
• Molecular Weight: 137.17900
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID00484962
• Nikkaji Number: J1.871.289J
• Mol file: 7391-45-9.mol

Synonyms:2-Oxocycloheptanecarbonitrile;7391-45-9;2-Oxo-cycloheptanecarbonitrile;2-oxocycloheptane-1-carbonitrile;MFCD00465213;Cycloheptanecarbonitrile, 2-oxo-;SCHEMBL4418711;DTXSID00484962;AC9253;SB38518;SY251081;CS-0341503

Chemical Property of 2-Oxocycloheptanecarbonitrile

Chemical Property:

• PSA: 40.86000
• LogP: 1.65938
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.084063974
• Heavy Atom Count: 10
• Complexity: 177

Purity/Quality:

97% ^*data from raw suppliers

2-Oxocycloheptanecarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(C(=O)CC1)C#N

Technology Process of 2-Oxocycloheptanecarbonitrile

There total 10 articles about 2-Oxocycloheptanecarbonitrile 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: 70.0%

N-cyano-N-phenyl-p-toluenesulfonamide (55305-43-6) + cycloheptanone (502-42-1) → 2-oxocycloheptanecarbonitrile (7391-45-9)

Guidance literature:

cycloheptanone; With N-ethyl-N,N-diisopropylamine; 9-iodo-9-borabicyclo{3.3.1}nonane; In 1,2-dimethoxyethane; hexane; at 0 - 20 ℃; for 1h; Inert atmosphere;

N-cyano-N-phenyl-p-toluenesulfonamide; In 1,2-dimethoxyethane; hexane; at 20 ℃; for 12h; Inert atmosphere;

DOI:10.1002/anie.201605445

Reference yield: 24.0%

octanedinitrile (629-40-3) → 2-oxocycloheptanecarbonitrile (7391-45-9)

Guidance literature:

octanedinitrile; With potassium tert-butylate; In tetrahydrofuran; at 20 ℃; Heating / reflux;

With sulfuric acid; In tetrahydrofuran; water; at 20 ℃;

Reference yield:

α-Cyan-cycloheptanon-imid (90196-80-8) → 2-oxocycloheptanecarbonitrile (7391-45-9)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; at 0 ℃; pH=2;

DOI:10.1016/S0040-4020(03)00034-6

upstream raw materials:

1-pyrrolidino-1-cycloheptene

cyanogen chloride

2-formylcycloheptanone

octanedinitrile

Downstream raw materials:

(R)-2-((S)-tert-butoxycarbonylamino)benzyl-2-cyanocycloheptanone