ethyl 3-(3-nitrophenyl)-3-oxopropanoate

• ChemBase ID: 59295
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1ccc(cc1[N+](=O)[O-])C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3
• InChIKey: DSOJMGUVLXTQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-nitrophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(3-nitrophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(3-nitrophenyl)-3-oxopropanoate; Ethyl 3-nitrobenzoylacetate; 3-硝基苯甲酰乙酸乙酯

Database IDs

• CAS Number: 52119-38-7
• EC Number: 257-670-4
• MDL Number: MFCD00126483
• PubChem SID: 162064058; 24864126
• PubChem CID: 104078

CALCULATED PROPERTIES

• Acid pKa: 9.996241
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8657942
• LogD (pH = 7.4): 1.8647102
• Log P: 1.865808
• Molar Refractivity: 58.6431 cm^3
• Polarizability: 22.318869 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 387444

Packaging
25 g in glass bottle