1-(4-ethoxy-3-nitrophenyl)ethan-1-one

• ChemBase ID: 245196
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(c1cc(C(=O)C)ccc1OCC)[O-]
• Canonical SMILES: CCOc1ccc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C10H11NO4/c1-3-15-10-5-4-8(7(2)12)6-9(10)11(13)14/h4-6H,3H2,1-2H3
• InChIKey: KUKYBOAHWULYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-ethoxy-3-nitrophenyl)ethanone
• Synonyms: 1-(4-ethoxy-3-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD08753659
• PubChem SID: 164301106
• PubChem CID: 12306485

CALCULATED PROPERTIES

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6700143
• LogD (pH = 7.4): 1.6700143
• Log P: 1.6700143
• Molar Refractivity: 54.9973 cm^3
• Polarizability: 20.34334 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%