2-(4-nitrophenyl)propanedial

• ChemBase ID: 61448
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1c(ccc(c1)C(C=O)C=O)[N+](=O)[O-]
• Canonical SMILES: O=CC(c1ccc(cc1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,8H
• InChIKey: AXZKOZLDEWIJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)propanedial
• IUPAC Traditional name: 2-(4-nitrophenyl)propanedial
• Synonyms: 2-(4-Nitrophenyl)malonaldehyde; 2-(4-Nitrophenyl)malondialdehyde

Database IDs

• CAS Number: 18915-53-2
• MDL Number: MFCD02261926
• PubChem SID: 162027189
• PubChem CID: 12725383

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2304401
• LogD (pH = 7.4): -2.23076
• Log P: 0.9684247
• Molar Refractivity: 49.1312 cm^3
• Polarizability: 17.942366 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: -0.8255231

PROPERTIES

Physical Property

• Melting Point: 231-233°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false