1,3-BUTANEDIONE, 1-(o-NITROPHENYL)-

Base Information

• Chemical Name: 1,3-BUTANEDIONE, 1-(o-NITROPHENYL)-
• CAS No.: 5463-78-5
• Molecular Formula: C10H9NO4
• Molecular Weight: 207.186
• Hs Code.: 2914700090
• NSC Number: 21484
• UNII: C7D6JJ4Y6C
• DSSTox Substance ID: DTXSID00969906
• Nikkaji Number: J42.946E
• Wikidata: Q82952973
• Mol file: 5463-78-5.mol

Synonyms:1-(2-nitrophenyl)butane-1,3-dione;5463-78-5;1,3-BUTANEDIONE, 1-(o-NITROPHENYL)-;1,3-Butanedione, 1-(2-nitrophenyl)-;1-(o-Nitrophenyl)-1,3-butanedione;NSC 21484;1-(2-Nitrophenyl)-1,3-butanedione;BRN 1877907;C7D6JJ4Y6C;NSC-21484;NSC21484;o-Nitrobenzoylaceton;UNII-C7D6JJ4Y6C;WLN: WNR B1VV1;1, 1-(o-nitrophenyl)-;1, 1-(2-nitrophenyl)-;SCHEMBL8488879;DTXSID00969906;AKOS009269001;1,3-Butanedione,1-(2-nitrophenyl)-;LS-45892;EN300-1126234

Chemical Property of 1,3-BUTANEDIONE, 1-(o-NITROPHENYL)-

Chemical Property:

• Vapor Pressure: 3.06E-05mmHg at 25°C
• Boiling Point: 355.7°Cat760mmHg
• Flash Point: 173.9°C
• PSA: 79.96000
• Density: 1.271g/cm³
• LogP: 2.27980
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 207.05315777
• Heavy Atom Count: 15
• Complexity: 282

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1,3-BUTANEDIONE, 1-(o-NITROPHENYL)-

There total 4 articles about 1,3-BUTANEDIONE, 1-(o-NITROPHENYL)- 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:

sulfuric acid (7664-93-9) + 2-(2-Nitrobenzoyl)acetessigsaeureethylester (57206-51-6) → 2-acetylnitrobenzene (577-59-3) + 2-nitrobenzoylacetone (5463-78-5)

Guidance literature:

Reference yield:

2-acetylnitrobenzene (577-59-3) + acetic anhydride (108-24-7) → 2-nitrobenzoylacetone (5463-78-5)

Guidance literature:

With boron trifluoride; at 0 ℃;

DOI:10.1021/ja01216a525

Reference yield:

→ 2-nitrobenzoylacetone (5463-78-5)

Guidance literature:

With sulfuric acid;

upstream raw materials:

2-acetylnitrobenzene

acetic anhydride

sulfuric acid

2-(2-Nitrobenzoyl)acetessigsaeureethylester

Downstream raw materials:

1H-3-Methyl-5-o-nitrophenyl pyrazole

(2-nitrobenzoyl)diazomethane

[3-Methyl-5-(2-nitro-phenyl)-pyrazol-1-yl]-acetic acid

[3-Methyl-5-(2-nitro-phenyl)-pyrazol-1-yl]-acetic acid ethyl ester