2-[4-(trifluoromethyl)phenyl]propanedial

• ChemBase ID: 10464
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1c(ccc(c1)C(C=O)C=O)C(F)(F)F
• Canonical SMILES: O=CC(c1ccc(cc1)C(F)(F)F)C=O
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15/h1-6,8H
• InChIKey: NAXAMPHRYFVNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]propanedial
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]propanedial
• Synonyms: [4-(Trifluoromethyl)phenyl]propane-1,3-dial; 2-[4-(Trifluoromethyl)phenyl]malonaldehyde; 2-(4-Trifluoromethylphenyl)malondialdehyde

Database IDs

• CAS Number: 493036-50-3
• MDL Number: MFCD03424497
• PubChem SID: 160973771
• PubChem CID: 3487489

CALCULATED PROPERTIES

• Acid pKa: 0.06960441
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2903591
• LogD (pH = 7.4): -1.2928679
• Log P: 1.906289
• Molar Refractivity: 47.7802 cm^3
• Polarizability: 17.250916 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%