europium(3+) ion tris((3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)

• ChemBase ID: 303169
• Molecular Formular: C30H30EuF21O6
• Molecular Mass: 1037.4860672
• Monoisotopic Mass: 1038.0919363
• SMILES: CC(/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)/[O-])(C)C.CC(/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)/[O-])(C)C.CC(/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)/[O-])(C)C.[Eu+3]
• 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-].O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(/C(C)(C)C)\[O-].[Eu+3]
• InChI: InChI=1S/3C10H11F7O2.Eu/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,18H,1-3H3;/q;;;+3/p-3/b3*5-4-
• InChIKey: PTQJQBFRLLGICD-VNGPFPIXSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: europium(3+) ion tris((3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• IUPAC Traditional name: europium(3+) ion tris((3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• Synonyms: Siever's reagent; Europium-fod; Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)europium(III); 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸)铕(III)

Database IDs

• CAS Number: 17631-68-4
• EC Number: 241-616-1
• MDL Number: MFCD00064655

CALCULATED PROPERTIES

• Acid pKa: 7.5973406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.140154
• LogD (pH = 7.4): 3.930218
• Log P: 4.14361
• Molar Refractivity: 62.9295 cm^3
• Polarizability: 18.621073 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 203-207°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

REFERENCES

• Mild Lewis acid catalyst for the cycloaddition of heterodienophiles, such as the aldehyde carbonyl group, to oxygen-functionalized dienes e.g. Danishefsky's diene (1-Methoxy-3-trimethylsiloxy-1,3-butadiene, L06100): J. Am. Chem. Soc., 105, 3716 (1983), or 1-methoxybutadiene: Synthesis, 928 (1985). For cycloaddition to lactams, see: J. Org. Chem., 60, 7724 (1995):
  
• NMR shift reagent.
• No reaction occurred with lactones or acyclic amides.