2-(4-Nitrobenzoyl)cyclohexanone

Base Information

• Chemical Name: 2-(4-Nitrobenzoyl)cyclohexanone
• CAS No.: 38968-78-4
• Molecular Formula: C13H13NO4
• Molecular Weight: 247.251
• DSSTox Substance ID: DTXSID201304338
• Mol file: 38968-78-4.mol

Synonyms:2-(4-Nitrobenzoyl)cyclohexanone;SCHEMBL12102413;DTXSID201304338;38968-78-4

Chemical Property of 2-(4-Nitrobenzoyl)cyclohexanone

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 247.08445790
• Heavy Atom Count: 18
• Complexity: 353

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)C(C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 2-(4-Nitrobenzoyl)cyclohexanone

There total 6 articles about 2-(4-Nitrobenzoyl)cyclohexanone 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: 98.0%

erythro-2-cylohexanone (71444-29-6) → 2-(4'-nitro)benzoylcyclohexanone (38968-78-4)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In ethyl acetate; at 77 ℃;

DOI:10.1021/jo201810c

Reference yield: 4.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + 4-nitro-benzoyl chloride (122-04-3) → 2-(4'-nitro)benzoylcyclohexanone (38968-78-4)

Guidance literature:

cyclohexanone; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 0.75h; Inert atmosphere;

4-nitro-benzoyl chloride; In tetrahydrofuran; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jo301138w

Reference yield:

4-nitrobenzoyl cyanide (6048-20-0) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-(4'-nitro)benzoylcyclohexanone (38968-78-4)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at 0 ℃;

upstream raw materials:

cyclohexanone

4-nitro-benzoyl chloride

4-cyclohexen-1-ylmorpholine

4-nitrobenzoyl cyanide

Downstream raw materials:

2-(4-Amino-benzoyl)-cyclohexanone

3-(4-nitrophenyl)-4,5,6,7-tetrahydrobenzisoxazole

7-(4-nitrophenyl)heptanoic acid

C₁₇H₂₆Cl₂N₂O₂