2-(4-chlorophenyl)propanedial

• ChemBase ID: 10100
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: c1(C(C=O)C=O)ccc(cc1)Cl
• Canonical SMILES: O=CC(c1ccc(cc1)Cl)C=O
• InChI: InChI=1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
• InChIKey: BNSJYXRISGHNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)propanedial
• IUPAC Traditional name: 2-(4-chlorophenyl)propanedial
• Synonyms: (4-Chlorophenyl)propane-1,3-dial; 2-(4-Chlorophenyl)malonaldehyde

Database IDs

• CAS Number: 53868-40-9; 205676-17-1
• MDL Number: MFCD00216505
• PubChem SID: 160973407
• PubChem CID: 3584386

CALCULATED PROPERTIES

• Acid pKa: 6.9540925
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6174921
• LogD (pH = 7.4): 1.0543884
• Log P: 1.6324852
• Molar Refractivity: 46.6113 cm^3
• Polarizability: 17.884077 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-143°C; 140-143°C; 142 - 144 °C

Safety Information

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

Product Information

• Purity: >95%