3-hydroxy-2-[4-(trifluoromethoxy)phenyl]prop-2-enal

• ChemBase ID: 93159
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: O=C/C(=C/O)/c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O/C=C(\c1ccc(cc1)OC(F)(F)F)/C=O
• InChI: InChI=1S/C10H7F3O3/c11-10(12,13)16-9-3-1-7(2-4-9)8(5-14)6-15/h1-6,14H
• InChIKey: YTIDQYKSJQHODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[4-(trifluoromethoxy)phenyl]prop-2-enal
• IUPAC Traditional name: 3-hydroxy-2-[4-(trifluoromethoxy)phenyl]prop-2-enal
• Synonyms: 2-[4-(Trifluoromethoxy)phenyl]malonaldehyde

Database IDs

• MDL Number: MFCD03424495
• PubChem SID: 162079844
• PubChem CID: 2778974

CALCULATED PROPERTIES

• Acid pKa: 7.135107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.873174
• LogD (pH = 7.4): 2.429987
• Log P: 2.883118
• Molar Refractivity: 45.8661 cm^3
• Polarizability: 18.367962 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Irritant