4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]praseodymio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one hydrate

• ChemBase ID: 148614
• Molecular Formular: C15H5F18O7Pr
• Molecular Mass: 780.0749076
• Monoisotopic Mass: 779.88243746
• SMILES: C(=C(\O[Pr](O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Pr](O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F.O
• InChI: InChI=1S/3C5H2F6O2.H2O.Pr/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h3*1,12H;1H2;/q;;;;+3/p-3
• InChIKey: KNKOGZDXDBKNGE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]praseodymio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]praseodymio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one hydrate
• Synonyms: Praseodymium(III) hexafluoroacetylacetonate hydrate; 六氟乙酰丙酮化镨(III) 水合物

Database IDs

• CAS Number: 307531-71-1
• MDL Number: MFCD10567426
• PubChem SID: 24873959; 162242789
• PubChem CID: 71311357

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.2883
• LogD (pH = 7.4): 6.2883
• Log P: 6.2883
• Molar Refractivity: 87.4098 cm^3
• Polarizability: 36.547474 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114.5-127.7 °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: ≥99.5%
• Linear Formula: Pr(C5HF6O2)3 · xH2O

DETAILS

Sigma Aldrich - 517593

Packaging
5 g in glass bottle