2-Methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthoquinone

Base Information

• Chemical Name: 2-Methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthoquinone
• CAS No.: 88007-99-2
• Molecular Formula: C₁₉H₁₃NO₅
• Molecular Weight: 335.316
• DSSTox Substance ID: DTXSID20377589
• Wikidata: Q82166854

Synonyms:88007-99-2;2-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthoquinone;2-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthalene-1,4-dione;2-Methyl-3-(2-(4-nitrophenyl)-2-oxoethyl)naphthalene-1,4-dione;11E-906;Oprea1_037792;DTXSID20377589;MFCD00140574;AKOS005077122;2-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-dihydronaphthalene-1,4-dione

Chemical Property of 2-Methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthoquinone

Chemical Property:

• PSA: 97.03000
• LogP: 4.08650
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 335.07937252
• Heavy Atom Count: 25
• Complexity: 637

Purity/Quality:

2-Methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthoquinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Technology Process of 2-Methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthoquinone

There total 1 articles about 2-Methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]naphthoquinone 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: 85.0%

menadione (58-27-5,34524-96-4) + 1-(2-(4-nitrophenyl)-2-oxoethyl)pyridin-1-ium iodide salt (5330-73-4) → 2-methyl-3-(4-nitrophenacyl)-1,4-naphthoquinone (88007-99-2)

Guidance literature:

With 18-crown-6 ether; potassium carbonate; In dichloromethane; for 10h;

Reference yield:

2-methyl-3-(4-nitrophenacyl)-1,4-naphthoquinone (88007-99-2) → 2-[1-Bromo-2-(4-nitro-phenyl)-2-oxo-ethyl]-3-methyl-[1,4]naphthoquinone

Guidance literature:

With bromine; In tetrachloromethane; for 0.666667h;

DOI:10.1016/S0040-4039(00)83990-8

Reference yield:

2-methyl-3-(4-nitrophenacyl)-1,4-naphthoquinone (88007-99-2) → 3-(4-Nitro-phenyl)-1H-benzo[g]isochromene-5,10-dione (101959-69-7)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / CCl₄ / 0.67 h

2: triethylamine / CH₂Cl₂

With bromine; triethylamine; In tetrachloromethane; dichloromethane;

DOI:10.1016/S0040-4039(00)83990-8

upstream raw materials:

menadione

1-(2-(4-nitrophenyl)-2-oxoethyl)pyridin-1-ium iodide salt

Downstream raw materials:

3-(4-Nitro-phenyl)-1H-benzo[g]isochromene-5,10-dione

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