2-(3,5-difluorophenyl)propanedial

• ChemBase ID: 10487
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: c1(cc(cc(c1)C(C=O)C=O)F)F
• Canonical SMILES: O=CC(c1cc(F)cc(c1)F)C=O
• InChI: InChI=1S/C9H6F2O2/c10-8-1-6(2-9(11)3-8)7(4-12)5-13/h1-5,7H
• InChIKey: CMXQLSBYVLYHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)propanedial
• IUPAC Traditional name: 2-(3,5-difluorophenyl)propanedial
• Synonyms: 2-(3,5-Difluorophenyl)malondialdehyde

Database IDs

• CAS Number: 493036-46-7
• MDL Number: MFCD03424487
• PubChem SID: 160973794
• PubChem CID: 3465186

CALCULATED PROPERTIES

• Acid pKa: 4.8302875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56121683
• LogD (pH = 7.4): -1.1654727
• Log P: 1.3138443
• Molar Refractivity: 42.2393 cm^3
• Polarizability: 15.509651 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%