magnesium(2+) ion bis(1,1,1-trifluoro-4-oxopent-2-en-2-olate)

• ChemBase ID: 112772
• Molecular Formular: C10H8F6MgO4
• Molecular Mass: 330.4635392
• Monoisotopic Mass: 330.01771976
• SMILES: [Mg+2].CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[Mg+2]
• InChI: InChI=1S/2C5H5F3O2.Mg/c2*1-3(9)2-4(10)5(6,7)8;/h2*2,10H,1H3;/q;;+2/p-2
• InChIKey: IBEXPNWWHIIQCH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: magnesium(2+) bis(1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• Synonyms: TRIFLUOROACETYL ACETONE, MAGNESIUM(II)

Database IDs

• CAS Number: 53633-79-7
• PubChem SID: 162097820
• PubChem CID: 5708557

CALCULATED PROPERTIES

• Acid pKa: 3.7207158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8360045
• LogD (pH = 7.4): -2.3542204
• Log P: 0.942788
• Molar Refractivity: 39.891098 cm^3
• Polarizability: 9.87203 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225734

MP Biomedicals Rare Chemical collection