2-(2-nitrophenyl)propanedial

• ChemBase ID: 10099
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1ccc(c(c1)C(C=O)C=O)[N+](=O)[O-]
• Canonical SMILES: O=CC(c1ccccc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C9H7NO4/c11-5-7(6-12)8-3-1-2-4-9(8)10(13)14/h1-7H
• InChIKey: MXGSZJWKJZPIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)propanedial
• IUPAC Traditional name: 2-(2-nitrophenyl)propanedial
• Synonyms: 2-(2-Nitrophenyl)malondialdehyde

Database IDs

• CAS Number: 53868-44-3
• MDL Number: MFCD00216503
• PubChem SID: 160973406
• PubChem CID: 2737066

CALCULATED PROPERTIES

• Acid pKa: -1.4706695
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2306912
• LogD (pH = 7.4): -2.2307634
• Log P: 0.9684247
• Molar Refractivity: 49.1312 cm^3
• Polarizability: 17.942743 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false