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

• ChemBase ID: 303286
• Molecular Formular: C10H12F6MgO6
• Molecular Mass: 366.4940992
• Monoisotopic Mass: 366.03884912
• SMILES: CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F.O.O.[Mg+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.O.O.[Mg+2]
• InChI: InChI=1S/2C5H5F3O2.Mg.2H2O/c2*1-3(9)2-4(10)5(6,7)8;;;/h2*2,10H,1H3;;2*1H2/q;;+2;;/p-2/b2*4-2-
• InChIKey: ZPYAMCPMUUCLPT-NFZBZNCTSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis((2Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate) dihydrate
• IUPAC Traditional name: magnesium(2+) ion bis((2Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate) dihydrate
• Synonyms: Magnesium 1,1,1-trifluoro-2,4-pentanedionate dihydrate; 1,1,1-三氟-乙酰丙酮镁二水合物

Database IDs

• CAS Number: 240131-46-8
• MDL Number: MFCD00077561

CALCULATED PROPERTIES

• Acid pKa: 4.7207155
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09748985
• LogD (pH = 7.4): -1.6800448
• Log P: 0.942788
• Molar Refractivity: 39.8911 cm^3
• Polarizability: 9.87203 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%