Ethyl 3-(3-nitrophenyl)-3-oxopropanoate

Base Information

• Chemical Name: Ethyl 3-(3-nitrophenyl)-3-oxopropanoate
• CAS No.: 52119-38-7
• Molecular Formula: C11H11NO5
• Molecular Weight: 237.212
• Hs Code.: 2918300090
• European Community (EC) Number: 257-670-4
• UNII: VC49FD4KVV
• DSSTox Substance ID: DTXSID00200129
• Nikkaji Number: J169.152J
• Wikidata: Q72476363
• Mol file: 52119-38-7.mol

Synonyms:ethyl 3-(3-nitrophenyl)-3-oxopropanoate;52119-38-7;Ethyl 3-nitrobenzoylacetate;Ethyl 3-(m-nitrophenyl)-3-oxopropionate;VC49FD4KVV;EINECS 257-670-4;MFCD00126483;ethyl 3-nitro-beta-oxobenzenepropanoate;ETHYL3-(3-NITROPHENYL)-3-OXOPROPANOATE;benzenepropanoic acid, 3-nitro-beta-oxo-, ethyl ester;ethyl 3-(3-nitrophenyl)-3-oxo-propanoate;Maybridge1_001967;UNII-VC49FD4KVV;Oprea1_534287;SCHEMBL1110091;HMS547B09;DTXSID00200129;Ethyl 3-nitrobenzoylacetate, 97%;CCG-55773;3-Nitrobenzoylacetic acid ethyl ester;AKOS005174562;m-nitrobenzoyl acetic acid ethyl ester;AC-7786;CS-W012859;AS-64004;ethyl 3-(3-nitrophenyl)-3-oxopropionate;SY064537;FT-0625985;EN300-86413;F17114;J-520799;SR-01000644780-1;Z362636730

Chemical Property of Ethyl 3-(3-nitrophenyl)-3-oxopropanoate

Chemical Property:

• Appearance/Colour: tan solid
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 75-77 °C(lit.)
• Refractive Index: 1.542
• Boiling Point: 314.37 °C at 760 mmHg
• PKA: 9.52±0.46(Predicted)
• Flash Point: 129.277 °C
• PSA: 89.19000
• Density: 1.277 g/cm³
• LogP: 2.25390
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 237.06372245
• Heavy Atom Count: 17
• Complexity: 310

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 3-nitrobenzoylacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
• Uses: Ethyl (3-Nitrobenzoyl)acetate is used in the preparation of Dithiolethiones and identification of potential neuroprotective Agents

Technology Process of Ethyl 3-(3-nitrophenyl)-3-oxopropanoate

There total 15 articles about Ethyl 3-(3-nitrophenyl)-3-oxopropanoate 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: 95.0%

ethyl potassium malonate (6148-64-7) + m-nitrobenzoic acid chloride (121-90-4) → ethyl 3-oxo-3-(3-nitrophenyl)propanoate (52119-38-7)

Guidance literature:

ethyl potassium malonate; With triethylamine; magnesium chloride; In acetonitrile; at 0 - 20 ℃; for 2.5h;

m-nitrobenzoic acid chloride; In acetonitrile; at 20 ℃; for 16h;

Reference yield: 85.0%

diazoacetic acid ethyl ester (623-73-4) + 3-nitro-benzaldehyde (99-61-6) → ethyl 3-oxo-3-(3-nitrophenyl)propanoate (52119-38-7)

Guidance literature:

With zeolite Hβ; In 1,2-dichloro-ethane; for 8h; Heating;

DOI:10.1016/S0040-4020(98)00804-7

Reference yield: 82.0%

ethyl 3-nitrobenzoate (618-98-4) + ethyl acetate (141-78-6) → ethyl 3-oxo-3-(3-nitrophenyl)propanoate (52119-38-7)

Guidance literature:

ethyl acetate; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 0.5h; Inert atmosphere;

ethyl 3-nitrobenzoate; In tetrahydrofuran; at -78 ℃; for 1h;

upstream raw materials:

ethyl acetoacetate

m-nitrobenzoic acid chloride

diazoacetic acid ethyl ester

3-nitro-benzaldehyde

Downstream raw materials:

2-amino-6-(3-nitrophenyl)pyrimidin-4(3H)-one

6,7-bis-(2-hydroxy-ethoxy)-3-(3-nitro-benzoyl)-4a,8a-dihydro-chromen-2-one

3-(m-nitrophenyl)-3-(1H-indol-4-ylamino)acrylic acid ethyl ester

2-(3-nitrobenzoyl)-succinic acid 4-t-butyl ester 1-ethyl ester