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

• ChemBase ID: 303424
• Molecular Formular: C30H30F21O6Yb
• Molecular Mass: 1058.5760672
• Monoisotopic Mass: 1059.1095683
• 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.[Yb+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-].[Yb+3]
• InChI: InChI=1S/3C10H11F7O2.Yb/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: KZBQCXBCJMHJOB-VNGPFPIXSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: ytterbium(3+) ion tris((3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• IUPAC Traditional name: ytterbium(3+) ion tris((3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
• Synonyms: Ytterbium-fod; Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)ytterbium(III); 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮)镱(III)

Database IDs

• CAS Number: 18323-96-1
• EC Number: 242-211-2
• MDL Number: MFCD00044289

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

• Melting Point: 108-111°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 99% (metals basis)