5-({bis[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]lanthanio}oxy)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloct-4-en-3-one

• ChemBase ID: 156617
• Molecular Formular: C30H30F21LaO6
• Molecular Mass: 1024.4275672
• Monoisotopic Mass: 1024.0770593
• SMILES: CC(C(=O)/C=C(/O[La](O/C(=C/C(=O)C(C)(C)C)/C(F)(F)C(F)(F)C(F)(F)F)O/C(=C/C(=O)C(C)(C)C)/C(F)(F)C(F)(F)C(F)(F)F)\C(F)(F)C(F)(F)C(F)(F)F)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C(C(F)(F)F)(F)F)(F)F)/O[La](O/C(=C/C(=O)C(C)(C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/C(=O)C(C)(C)C)/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/3C10H11F7O2.La/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,19H,1-3H3;/q;;;+3/p-3
• InChIKey: CXMDXBIMEVMWIS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]lanthanio}oxy)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloct-4-en-3-one
• IUPAC Traditional name: 5-({bis[(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-6-oxooct-4-en-4-yl)oxy]lanthanio}oxy)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloct-4-en-3-one
• Synonyms: La(fod)3; Lanthanum(III)-tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate); Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)lanthanum; Resolve-Al™ LaFOD; 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸)镧(III); 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸)镧

Database IDs

• CAS Number: 19106-89-9
• EC Number: 242-822-4
• MDL Number: MFCD00798418
• PubChem SID: 24889827; 162250754
• PubChem CID: 71312341

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 13.5285
• LogD (pH = 7.4): 13.5285
• Log P: 13.5285
• Molar Refractivity: 153.4944 cm^3
• Polarizability: 61.79005 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (KT)
• Grade: for NMR spectroscopy; puriss. p.a.
• Empirical Formula (Hill Notation): C30H30F21LaO6

DETAILS

Sigma Aldrich - 93293

Legal Information
Resolve-Al is a trademark of Sigma-Aldrich Co. LLC