ethyl 2-(4-nitrophenyl)-2-oxoacetate

• ChemBase ID: 302056
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: CCOC(=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO5/c1-2-16-10(13)9(12)7-3-5-8(6-4-7)11(14)15/h3-6H,2H2,1H3
• InChIKey: ZFCXKZCKJZFZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-nitrophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-nitrophenyl)-2-oxoacetate
• Synonyms: Ethyl 4-nitrobenzoylformate; 4-Nitrophenylglyoxylic acid ethyl ester; Ethyl 4-nitrophenylglyoxylate; 4-硝基苯基乙醛酸乙酯

Database IDs

• CAS Number: 70091-75-7
• MDL Number: MFCD00051841
• Beilstein Number: 2652331

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.166507
• LogD (pH = 7.4): 2.166507
• Log P: 2.166507
• Molar Refractivity: 54.0939 cm^3
• Polarizability: 20.493464 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43°C
• Boiling Point: 152-157°C/0.5mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%