1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one hydrate

• ChemBase ID: 138857
• Molecular Formular: C10H10F6MgO5
• Molecular Mass: 348.4788192
• Monoisotopic Mass: 348.02828444
• SMILES: C/C(=C\C(=O)C(F)(F)F)/O[Mg]O/C(=C/C(=O)C(F)(F)F)/C.O
• Canonical SMILES: C/C(=C\C(=O)C(F)(F)F)/O[Mg]O/C(=C/C(=O)C(F)(F)F)/C.O
• InChI: InChI=1S/2C5H5F3O2.Mg.H2O/c2*1-3(9)2-4(10)5(6,7)8;;/h2*2,9H,1H3;;1H2/q;;+2;/p-2
• InChIKey: IIBDATKNPWBZMY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 1,1,1-trifluoro-4-({[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one hydrate
• Synonyms: Magnesium trifluoroacetylacetonate hydrate; 1,1,1-三氟-乙酰丙酮镁 水合物

Database IDs

• CAS Number: 652154-06-8
• MDL Number: MFCD00150844
• PubChem SID: 162233108
• PubChem CID: 71310187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1272
• LogD (pH = 7.4): 2.1272
• Log P: 2.1272
• Molar Refractivity: 56.8702 cm^3
• Polarizability: 21.798655 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Safety Statements: 26-36
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: Mg(C5H4F3O2)2 · xH2O