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

• ChemBase ID: 146077
• Molecular Formular: C15H7F18O8Y
• Molecular Mass: 746.0883876
• Monoisotopic Mass: 745.89119814
• SMILES: C(=C(\O[Y](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.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Y](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.O
• InChI: InChI=1S/3C5H2F6O2.2H2O.Y/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h3*1,12H;2*1H2;/q;;;;;+3/p-3
• InChIKey: ZNJMFINHQZTISV-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]yttrio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one dihydrate
• IUPAC Traditional name: 4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]yttrio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one dihydrate
• Synonyms: Yttrium(III) hexafluoroacetylacetonate dihydrate; 六氟乙酰丙酮钇(III) 二水合物

Database IDs

• CAS Number: 33751-70-1
• MDL Number: MFCD00151015
• PubChem SID: 162240276; 24861336
• PubChem CID: 71311202

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: 34.77199 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Y(C5HF6O2)3 · 2H2O

DETAILS

Sigma Aldrich - 345601

Packaging
5 g in glass bottle