5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione

• ChemBase ID: 6486
• Molecular Formular: C8H5F9O2
• Molecular Mass: 304.1097288
• Monoisotopic Mass: 304.01458338
• SMILES: C(C(C(C(C(=O)CC(=O)C)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)C
• InChI: InChI=1S/C8H5F9O2/c1-3(18)2-4(19)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H2,1H3
• InChIKey: NQPVZXRGQCXFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione
• IUPAC Traditional name: 5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione
• Synonyms: 1,1,1,2,2,3,3,4,4-Nonafluoro-5,7-octanedione; 5,5,6,6,7,7,8,8,8-Nonafluorooctane-2,4-dione

Database IDs

• CAS Number: 355-84-0
• MDL Number: MFCD00153220
• PubChem SID: 160969793
• PubChem CID: 2775832

CALCULATED PROPERTIES

• Acid pKa: 1.5486165
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44674933
• LogD (pH = 7.4): 0.37921315
• Log P: 3.5623906
• Molar Refractivity: 41.1042 cm^3
• Polarizability: 15.449974 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-68.5°C/33mm; 68-69°C/33mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%