2,2,3,3,4,4,5,5-octafluoropentanal

• ChemBase ID: 34670
• Molecular Formular: C5H2F8O
• Molecular Mass: 230.0560056
• Monoisotopic Mass: 229.99779044
• SMILES: C(C(C(F)F)(F)F)(C(C=O)(F)F)(F)F
• Canonical SMILES: O=CC(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H2F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h1-2H
• InChIKey: BQFRALWVZATVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentanal
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentanal
• Synonyms: 2,2,3,3,4,4,5,5-Octafluoropentanal; 2,2,3,3,4,4,5,5-Octafluoropentanal; 2,2,3,3,4,4,5,5-Octafluoropentaldehyde; 5H-Octafluorovaleraldehyde; 5H-Octafluoropentanal 97%

Database IDs

• CAS Number: 2648-47-7
• MDL Number: MFCD00155897
• PubChem SID: 160997977
• PubChem CID: 542849

CALCULATED PROPERTIES

• Acid pKa: 19.782894
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3635342
• LogD (pH = 7.4): 2.3635342
• Log P: 2.3635342
• Molar Refractivity: 25.8428 cm^3
• Polarizability: 10.129264 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-87°C
• Refractive Index: 1.295

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false