3,3,4,4,5,5,5-heptafluoropentanal

• ChemBase ID: 98375
• Molecular Formular: C5H3F7O
• Molecular Mass: 212.0655424
• Monoisotopic Mass: 212.00721226
• SMILES: FC(F)(F)C(F)(C(F)(F)CC=O)F
• Canonical SMILES: O=CCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F7O/c6-3(7,1-2-13)4(8,9)5(10,11)12/h2H,1H2
• InChIKey: FNUBKINEQIEODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,5-heptafluoropentanal
• IUPAC Traditional name: 3,3,4,4,5,5,5-heptafluoropentanal
• Synonyms: 3,3,4,4,5,5,5-Heptafluoropentanal

Database IDs

• CAS Number: 126015-32-5
• MDL Number: MFCD00082620
• PubChem SID: 162084813
• PubChem CID: 2782533

CALCULATED PROPERTIES

• Acid pKa: 4.486349
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0333893
• LogD (pH = 7.4): -0.6433716
• Log P: 2.0842865
• Molar Refractivity: 26.6137 cm^3
• Polarizability: 9.982902 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90°C

Safety Information

• Storage Warning: Irritant/Air Sensitive