1-(4-nitrophenyl)propane-1,2-dione

• ChemBase ID: 10148
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1c(ccc(c1)C(=O)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO4/c1-6(11)9(12)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3
• InChIKey: WCQBWJSIZYUMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)propane-1,2-dione
• IUPAC Traditional name: 1-(4-nitrophenyl)propane-1,2-dione
• Synonyms: 1-(4-Nitrophenyl)-1,2-propandione; 4-(2-Oxopropanoyl)nitrobenzene; 1-(4-Nitrophenyl)propane-1,2-dione

Database IDs

• CAS Number: 6159-25-7
• MDL Number: MFCD01882876
• PubChem SID: 160973455
• PubChem CID: 96288

CALCULATED PROPERTIES

• Acid pKa: 16.877506
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7600971
• LogD (pH = 7.4): 1.7600971
• Log P: 1.7600971
• Molar Refractivity: 49.1315 cm^3
• Polarizability: 17.92323 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false