1-(3-nitrophenyl)butane-1,3-dione

• ChemBase ID: 797786
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C(=O)(CC(=O)C)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)CC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO4/c1-7(12)5-10(13)8-3-2-4-9(6-8)11(14)15/h2-4,6H,5H2,1H3
• InChIKey: LENGHKYAWBMFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(3-nitrophenyl)butane-1,3-dione
• Synonyms: 1-(3-Nitro-phenyl)-butane-1,3-dione

Database IDs

• CAS Number: 5435-66-5

CALCULATED PROPERTIES

• Acid pKa: 8.222182
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6919094
• LogD (pH = 7.4): 1.6318508
• Log P: 1.6927315
• Molar Refractivity: 52.6765 cm^3
• Polarizability: 19.749279 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%