2-[3-(trifluoromethyl)phenyl]propanedial

• ChemBase ID: 10486
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1(cccc(c1)C(C=O)C=O)C(F)(F)F
• Canonical SMILES: O=CC(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/h1-6,8H
• InChIKey: JBEJBNSLKDHEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]propanedial
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]propanedial
• Synonyms: 2-(3-Trifluoromethylphenyl)malondialdehyde

Database IDs

• CAS Number: 493036-49-0
• MDL Number: MFCD03424496
• PubChem SID: 160973793
• PubChem CID: 4986140

CALCULATED PROPERTIES

• Acid pKa: 6.923307
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8902147
• LogD (pH = 7.4): 1.305372
• 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: 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false