1-(4-Nitrophenyl)propane-1,2-dione

Base Information

• Chemical Name: 1-(4-Nitrophenyl)propane-1,2-dione
• CAS No.: 6159-25-7
• Molecular Formula: C9H7NO4
• Molecular Weight: 193.159
• Hs Code.: 2914700090
• European Community (EC) Number: 674-246-8
• NSC Number: 65586
• UNII: LKU5UFK9DJ
• DSSTox Substance ID: DTXSID50977177
• Nikkaji Number: J2.308.546A
• Wikidata: Q72495719
• Mol file: 6159-25-7.mol

Synonyms:1-(4-nitrophenyl)propane-1,2-dione;6159-25-7;1-(4-nitrophenyl)-1,2-propanedione;1-(4-nitrophenyl)-1,2-propandione;LKU5UFK9DJ;1,2-Propanedione, 1-(p-nitrophenyl)-;1,2-Propanedione, 1-(4-nitrophenyl)-;NSC-65586;NSC65586;NSC 65586;UNII-LKU5UFK9DJ;NCIOpen2_000265;DTXSID50977177;MFCD01882876;AKOS006227766;PS-6267;CS-0237185;FT-0636006;EN300-179383;A810732;Z1201621487

Chemical Property of 1-(4-Nitrophenyl)propane-1,2-dione

Chemical Property:

• Appearance/Colour: clear pale yellow oil
• Vapor Pressure: 0.00993mmHg at 25°C
• Melting Point: 86-88 °C
• Refractive Index: 1.517
• Boiling Point: 341.6 °C at 760 mmHg
• Flash Point: 170.5 °C
• PSA: 79.96000
• Density: 1.319 g/cm³
• LogP: 1.88970
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 193.03750770
• Heavy Atom Count: 14
• Complexity: 261

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Nitrophenyl)propane-1,2-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(4-Nitrophenyl)propane-1,2-dione

There total 11 articles about 1-(4-Nitrophenyl)propane-1,2-dione 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: 80.0%

2-methyl-1-(4-nitrophenyl)propane-1,3-diol (129309-41-7) → 1-<(4-nitro)-phenyl>-1,2-propandione (6159-25-7)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In tetrahydrofuran; dimethyl sulfoxide; at 20 ℃; for 2.8h;

DOI:10.1055/s-2006-950372

Reference yield: 66.0%

3-(4-nitrophenyl)-pentane-2,4-dione (89185-83-1) → 1-<(4-nitro)-phenyl>-1,2-propandione (6159-25-7)

Guidance literature:

With iron(III) chloride; water; In acetonitrile; at 90 ℃; for 20h; under 760.051 Torr; Schlenk technique; Sealed tube;

DOI:10.1039/c5cc07390a

Reference yield: 61.0%

(1-nitro-4-(prop-1-en-1-yl)benzene) (25798-60-1) → 1-<(4-nitro)-phenyl>-1,2-propandione (6159-25-7) + 2-bromo-1-(4-nitrophenyl)propan-1-one (1205-56-7)

Guidance literature:

With N-Bromosuccinimide; dimethyl sulfoxide; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; at 60 - 65 ℃; for 2.5h; Mechanism;

DOI:10.1016/j.tetlet.2009.03.032

upstream raw materials:

formic acid

N-[1-hydroxymethyl-2-(4-nitro-phenyl)-2-oxo-ethyl]-acetamide

N-[1-(α-hydroxy-4-nitro-benzyl)-vinyl]-acetamide

acetic anhydride

Downstream raw materials:

2-methyl-3-(4-nitrophenyl)quinoxaline

2,5-Dimethyl-4-(4-nitrophenyl)-3-pyrrolcarbonsaeure-ethylester

methyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate