2-(3,5-difluorophenyl)-3-hydroxyprop-2-enal

• ChemBase ID: 93156
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: O=C/C(=C/O)/c1cc(cc(c1)F)F
• Canonical SMILES: O/C=C(\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/h1-5,12H
• InChIKey: JZRKYJUIUMWQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-3-hydroxyprop-2-enal
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-3-hydroxyprop-2-enal
• Synonyms: 2-(3,5-Difluorophenyl)malonaldehyde

Database IDs

• MDL Number: MFCD03424487
• PubChem SID: 162079841
• PubChem CID: 2778969

CALCULATED PROPERTIES

• Acid pKa: 6.948996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7222381
• LogD (pH = 7.4): 1.1551517
• Log P: 1.7374102
• Molar Refractivity: 43.2286 cm^3
• Polarizability: 15.846165 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: Irritant