6-Methyl-6-nitro-2,4-cyclohexadien-1-one

Base Information

• Chemical Name: 6-Methyl-6-nitro-2,4-cyclohexadien-1-one
• CAS No.: 77815-15-7
• Molecular Formula: C7H7NO3
• Molecular Weight: 153.137
• DSSTox Substance ID: DTXSID201276432

Synonyms:6-Methyl-6-nitro-2,4-cyclohexadien-1-one;77815-15-7;DTXSID201276432;InChI=1/C7H7NO3/c1-7(8(10)11)5-3-2-4-6(7)9/h2-5H,1H

Chemical Property of 6-Methyl-6-nitro-2,4-cyclohexadien-1-one

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 153.042593085
• Heavy Atom Count: 11
• Complexity: 261

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C=CC=CC1=O)[N+](=O)[O-]

Technology Process of 6-Methyl-6-nitro-2,4-cyclohexadien-1-one

There total 3 articles about 6-Methyl-6-nitro-2,4-cyclohexadien-1-one 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: 65.0%

2-methylphenyl acetate (533-18-6) → acetic acid-(2-methyl-6-nitro-phenyl ester) (70277-91-7) + acetic acid 2-methyl-4-nitrophenyl ester (67141-99-5) + 6-methyl-6-nitrocyclohexa-2,4-dienone (77815-15-7)

Guidance literature:

With sulfuric acid; nitric acid; In acetic anhydride; at -78 ℃;

Reference yield: 30.0%

ortho-cresol (95-48-7,77504-84-8) → 2-methyl-4-nitrophenol (99-53-6) + 2-methyl-6-nitrophenol (13073-29-5) + 6-methyl-6-nitrocyclohexa-2,4-dienone (77815-15-7)

Guidance literature:

With nitric acid; trifluoroacetic anhydride; In diethyl ether; at -60 ℃; for 0.5h;

Reference yield:

ortho-cresol (95-48-7,77504-84-8) → 2-methyl-4-nitrophenol (99-53-6) + 2-methyl-6-nitrophenol (13073-29-5) + 6-methyl-6-nitrocyclohexa-2,4-dienone (77815-15-7) + 2-Methyl-1,4-benzoquinone (553-97-9)

Guidance literature:

With Nitrogen dioxide; In chloroform-d1; at -60 ℃; Yields of byproduct given;

DOI:10.1016/S0040-4039(00)82064-X

upstream raw materials:

2-methylphenyl acetate

ortho-cresol

Downstream raw materials:

2-methyl-6-nitrophenol

acetic acid-(2-methyl-6-nitro-phenyl ester)

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