2-(4-nitrophenyl)-2-oxoethyl acetate

• ChemBase ID: 43076
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: c1c(ccc(c1)C(=O)COC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)OCC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO5/c1-7(12)16-6-10(13)8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3
• InChIKey: SROHNFZTTHLMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(4-nitrophenyl)-2-oxoethyl acetate
• Synonyms: 2-(4-Nitrophenyl)-2-oxoethyl acetate

Database IDs

• CAS Number: 65921-30-4
• MDL Number: MFCD09152776
• PubChem SID: 162047839
• PubChem CID: 12387977

CALCULATED PROPERTIES

• Acid pKa: 13.268095
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0947549
• LogD (pH = 7.4): 1.0947543
• Log P: 1.0947549
• Molar Refractivity: 54.6392 cm^3
• Polarizability: 20.498238 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%