4,4,4-trifluoro-3-oxobutanal

• ChemBase ID: 107636
• Molecular Formular: C4H3F3O2
• Molecular Mass: 140.0606296
• Monoisotopic Mass: 140.008514
• SMILES: FC(F)(F)C(=O)CC=O
• Canonical SMILES: O=CCC(=O)C(F)(F)F
• InChI: InChI=1S/C4H3F3O2/c5-4(6,7)3(9)1-2-8/h2H,1H2
• InChIKey: CFLWIVMDYUDICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-oxobutanal
• IUPAC Traditional name: 4,4,4-trifluoro-3-oxobutanal
• Synonyms: 2-THENOYLTRIFLUOROACETONE

Database IDs

• CAS Number: 326-91-0
• PubChem SID: 162093259
• PubChem CID: 10280323

CALCULATED PROPERTIES

• Acid pKa: 5.895141
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17929238
• LogD (pH = 7.4): -1.542805
• Log P: 0.97222066
• Molar Refractivity: 22.6237 cm^3
• Polarizability: 8.187904 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204420

MP Biomedicals Rare Chemical collection