2-(3,4-dichlorophenyl)propanedial

• ChemBase ID: 10469
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: c1(c(ccc(c1)C(C=O)C=O)Cl)Cl
• Canonical SMILES: O=CC(c1ccc(c(c1)Cl)Cl)C=O
• InChI: InChI=1S/C9H6Cl2O2/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-5,7H
• InChIKey: FFKPYMPSYNYNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)propanedial
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)propanedial
• Synonyms: 2-(3,4-Dichlorophenyl)malondialdehyde

Database IDs

• MDL Number: MFCD02261891
• PubChem SID: 160973776
• PubChem CID: 4342799

CALCULATED PROPERTIES

• Acid pKa: 0.04178197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9602755
• LogD (pH = 7.4): -0.962629
• Log P: 2.2365298
• Molar Refractivity: 51.4161 cm^3
• Polarizability: 19.846127 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false