3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enal

• ChemBase ID: 93160
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: O=C/C(=C/O)/c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O/C=C(\c1cccc(c1)C(F)(F)F)/C=O
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)9-3-1-2-7(4-9)8(5-14)6-15/h1-6,14H
• InChIKey: SEICBNDPMYYQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enal
• IUPAC Traditional name: 3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enal
• Synonyms: 2-[3-(Trifluoromethyl)phenyl]malonaldehyde

Database IDs

• MDL Number: MFCD03424496
• PubChem SID: 162079845
• PubChem CID: 2778977

CALCULATED PROPERTIES

• Acid pKa: 7.228778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3218224
• LogD (pH = 7.4): 1.93502
• Log P: 2.329855
• Molar Refractivity: 48.7695 cm^3
• Polarizability: 17.578186 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: Irritant