1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]bario}oxy)pent-3-en-2-one

• ChemBase ID: 146341
• Molecular Formular: C10H2BaF12O4
• Molecular Mass: 551.4283184
• Monoisotopic Mass: 551.88139418
• SMILES: C(=C(\O[Ba]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Ba]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/2C5H2F6O2.Ba/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1,12H;/q;;+2/p-2
• InChIKey: WUXISMDFUAVWSS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]bario}oxy)pent-3-en-2-one
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]bario}oxy)pent-3-en-2-one
• Synonyms: Barium hexafluoroacetylacetonate; 2,4-六氟化钡戊烷

Database IDs

• CAS Number: 314071-48-2
• MDL Number: MFCD00075633
• PubChem SID: 24865194; 162240539
• PubChem CID: 56845474

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9922
• LogD (pH = 7.4): 3.9922
• Log P: 3.9922
• Molar Refractivity: 58.2732 cm^3
• Polarizability: 26.14707 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: Ba(C5HF6O2)2

DETAILS

Sigma Aldrich - 403431

Packaging
5 g in glass bottle