ethyl 3-(2-nitrophenyl)-3-oxopropanoate

• ChemBase ID: 152842
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: CCOC(=O)CC(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3
• InChIKey: OWZNCVIBJQPNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-nitrophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2-nitrophenyl)-3-oxopropanoate
• Synonyms: Ethyl 2-nitrobenzoylacetate; 2-硝基苯甲酰乙酸乙酯

Database IDs

• CAS Number: 52119-39-8
• MDL Number: MFCD03424821
• PubChem SID: 24879796; 162246985
• PubChem CID: 10561837

CALCULATED PROPERTIES

• Acid pKa: 9.805375
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8657866
• LogD (pH = 7.4): 1.8641047
• Log P: 1.865808
• Molar Refractivity: 59.6473 cm^3
• Polarizability: 22.32235 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4COCH2CO2CH2CH3

DETAILS

Sigma Aldrich - 559105

Packaging
5 g in glass bottle