barium(2+) ion bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)

• ChemBase ID: 94702
• Molecular Formular: C20H20BaF14O4
• Molecular Mass: 727.6750448
• Monoisotopic Mass: 728.0190512
• SMILES: [O-]/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C.[O-]/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C.[Ba+2]
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(/C(C)(C)C)\[O-].O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(/C(C)(C)C)\[O-].[Ba+2]
• InChI: InChI=1S/2C10H11F7O2.Ba/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2
• InChIKey: NCPWXEUADOWGIO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• IUPAC Traditional name: barium(2+) bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• Synonyms: Bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)barium

Database IDs

• CAS Number: 36885-31-1
• MDL Number: MFCD00070455
• PubChem SID: 162081356
• PubChem CID: 6916878

CALCULATED PROPERTIES

• Acid pKa: 6.5973406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.110228
• LogD (pH = 7.4): 3.2782352
• Log P: 4.14361
• Molar Refractivity: 62.9295 cm^3
• Polarizability: 18.621073 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 194-198°C
• Boiling Point: 280-300°C

Safety Information

• Storage Warning: Irritant