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

• ChemBase ID: 138219
• Molecular Formular: C30H30F21O6Pr
• Molecular Mass: 1026.4297172
• Monoisotopic Mass: 1026.0783583
• SMILES: CC(/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)/O[Pr](O/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C)O/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(\C(C)(C)C)/O[Pr](O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C)O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C
• InChI: InChI=1S/3C10H11F7O2.Pr/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
• InChIKey: GZFHBLZCACQJBL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({bis[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]praseodymio}oxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one
• IUPAC Traditional name: 6-({bis[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]praseodymio}oxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one
• Synonyms: Praseodymium(III) tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate); Pr(fod)3; Praseodymium(III) tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate); Rondeau’s Reagent; Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)praseodymium; Resolve-Al™ PrFOD; 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮)镨(III); Rondeau 试剂; 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮)镨(III); 三(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸)镨

Database IDs

• CAS Number: 17978-77-7
• EC Number: 241-902-6
• MDL Number: MFCD00064656
• PubChem SID: 24887810; 24849923; 162232477
• PubChem CID: 71310120

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: 61.9638 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215-219 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥99%
• Grade: purum
• Linear Formula: Pr(OCC(CH3)3CHCOCF2CF2CF3)3

DETAILS

Sigma Aldrich - 161357

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

Sigma Aldrich - 81505

Other Notes
NMR shift reagent1; Lewis catalyst for aldol reactions2
Legal Information
Resolve-Al is a trademark of Sigma-Aldrich Co. LLC