2-(3-chlorophenyl)propanedial

• ChemBase ID: 10466
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: c1(C(C=O)C=O)cc(Cl)ccc1
• Canonical SMILES: O=CC(c1cccc(c1)Cl)C=O
• InChI: InChI=1S/C9H7ClO2/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-6,8H
• InChIKey: MFHYLDNKLVUJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)propanedial
• IUPAC Traditional name: 2-(3-chlorophenyl)propanedial
• Synonyms: 2-(3-Chlorophenyl)malondialdehyde; 2-(3-Chlorophenyl)malonaldehyde

Database IDs

• CAS Number: 74963-16-9
• MDL Number: MFCD02261887
• PubChem SID: 160973773
• PubChem CID: 3721094

CALCULATED PROPERTIES

• Acid pKa: 5.813464
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4606326
• LogD (pH = 7.4): 0.045308754
• Log P: 1.6324852
• Molar Refractivity: 46.6113 cm^3
• Polarizability: 17.88467 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C; 125 - 127 °C

Safety Information

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

Product Information

• Purity: >95%