3-(4-Nitrobenzyl)-2,4-pentanedione

Base Information

• Chemical Name: 3-(4-Nitrobenzyl)-2,4-pentanedione
• CAS No.: 56699-21-9
• Molecular Formula: C12H13NO4
• Molecular Weight: 235.24
• DSSTox Substance ID: DTXSID60476727
• Wikidata: Q82308465

Synonyms:3-(4-nitrobenzyl)-2,4-pentanedione;56699-21-9;3-(4-nitrobenzyl)pentane-2,4-dione;2,4-Pentanedione, 3-[(4-nitrophenyl)methyl]-;SCHEMBL1862886;DTXSID60476727;YCJNFFOGCABIHE-UHFFFAOYSA-N;3-[(4-nitrophenyl)-methyl]-pentane-2,4-dione

Chemical Property of 3-(4-Nitrobenzyl)-2,4-pentanedione

Chemical Property:

• Melting Point: 90-91 °C
• Boiling Point: 376.5±27.0 °C(Predicted)
• PSA: 79.96000
• Density: 1?+-.0.06 g/cm3(Predicted)
• LogP: 2.45470
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 235.08445790
• Heavy Atom Count: 17
• Complexity: 299

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)C

Technology Process of 3-(4-Nitrobenzyl)-2,4-pentanedione

There total 10 articles about 3-(4-Nitrobenzyl)-2,4-pentanedione 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%

3-(4-nitrobenzylidene)pentane-2,4-dione (29197-16-8) → 3-(4-nitrobenzyl)pentane-2,4-dione (56699-21-9) + C12H15NO4

Guidance literature:

With triethylsilane; iron(III) chloride hexahydrate; In dichloromethane; at 20 ℃; for 12h; chemoselective reaction;

DOI:10.1016/j.tetlet.2018.07.041

Reference yield: 72.0%

1-bromomethyl-4-nitro-benzene (100-11-8) → 3-(4-nitrobenzyl)pentane-2,4-dione (56699-21-9)

Guidance literature:

In chloroform; at 120 ℃; for 1.5h;

DOI:10.1016/S0040-4039(00)80326-3

Reference yield: 70.0%

acetylacetone (123-54-6,81235-32-7) + 1-bromomethyl-4-nitro-benzene (100-11-8) → 3-(4-nitrobenzyl)pentane-2,4-dione (56699-21-9)

Guidance literature:

With potassium carbonate; potassium iodide; In acetone;

DOI:10.1016/j.crci.2014.08.003

upstream raw materials:

1-(4-nitro-benzyl)-2,4,6-triphenylpyridinium tetrafluoroborate

acetylacetone

1-bromomethyl-4-nitro-benzene

bis(acetylacetonato)cobalt(II)

Downstream raw materials:

3-(4-nitrobenzylidene)pentane-2,4-dione

butyl 2-(4-nitrophenyl)acetate

3-(tert-butylperoxy)-3-(4-nitrobenzyl)pentane-2,4-dione

3-acetyl-3-[(4-nitrophenyl)methyl]heptane-2,6-dione

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