2-[4-(trifluoromethoxy)phenyl]propanedial

• ChemBase ID: 10485
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: c1c(ccc(c1)C(C=O)C=O)OC(F)(F)F
• Canonical SMILES: O=CC(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/h1-6,8H
• InChIKey: XPCIZTVZSLNGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]propanedial
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]propanedial
• Synonyms: 2-(4-Trifluoromethoxyphenyl)malondialdehyde

Database IDs

• CAS Number: 493036-48-9
• MDL Number: MFCD03424495
• PubChem SID: 160973792
• PubChem CID: 3407206

CALCULATED PROPERTIES

• Acid pKa: 6.892762
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4423296
• LogD (pH = 7.4): 1.8355929
• Log P: 2.459552
• Molar Refractivity: 44.8768 cm^3
• Polarizability: 18.045116 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false