2-(4-chloro-2-nitrophenyl)propanedial

• ChemBase ID: 10115
• Molecular Formular: C9H6ClNO4
• Molecular Mass: 227.60124
• Monoisotopic Mass: 226.99853536
• SMILES: c1c(cc(c(c1)C(C=O)C=O)[N+](=O)[O-])Cl
• Canonical SMILES: O=CC(c1ccc(cc1[N+](=O)[O-])Cl)C=O
• InChI: InChI=1S/C9H6ClNO4/c10-7-1-2-8(6(4-12)5-13)9(3-7)11(14)15/h1-6H
• InChIKey: NYLPVNGQGLWFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-nitrophenyl)propanedial
• IUPAC Traditional name: 2-(4-chloro-2-nitrophenyl)propanedial
• Synonyms: 2-(4-Chloro-2-nitrophenyl)malondialdehyde

Database IDs

• CAS Number: 205744-82-7
• MDL Number: MFCD00216498
• PubChem SID: 160973422
• PubChem CID: 3818738

CALCULATED PROPERTIES

• Acid pKa: -1.4859482
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6266489
• LogD (pH = 7.4): -1.6267188
• Log P: 1.5724694
• Molar Refractivity: 53.936 cm^3
• Polarizability: 19.90291 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false