3,4,4,4-tetrafluoro-3-(trifluoromethoxy)butanal

• ChemBase ID: 99014
• Molecular Formular: C5H3F7O2
• Molecular Mass: 228.0649424
• Monoisotopic Mass: 228.00212688
• SMILES: FC(C(OC(F)(F)F)(F)CC=O)(F)F
• Canonical SMILES: O=CCC(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C5H3F7O2/c6-3(1-2-13,4(7,8)9)14-5(10,11)12/h2H,1H2
• InChIKey: OTKGJIRFRGHHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,4-tetrafluoro-3-(trifluoromethoxy)butanal
• IUPAC Traditional name: 3,4,4,4-tetrafluoro-3-(trifluoromethoxy)butanal
• Synonyms: 3,4,4,4-Tetrafluoro-3-(trifluoromethoxy)butyraldehyde 97%

Database IDs

• MDL Number: MFCD00155963
• PubChem SID: 162085316
• PubChem CID: 2776772

CALCULATED PROPERTIES

• Acid pKa: 4.038838
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3874382
• LogD (pH = 7.4): -0.10761223
• Log P: 2.8552222
• Molar Refractivity: 24.6849 cm^3
• Polarizability: 10.823045 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant