1,1,1-trifluoro-4-({tris[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]zirconio}oxy)pent-3-en-2-one

• ChemBase ID: 139940
• Molecular Formular: C20H16F12O8Zr
• Molecular Mass: 703.5410784
• Monoisotopic Mass: 701.97006011
• SMILES: C/C(=C\C(=O)C(F)(F)F)/O[Zr](O/C(=C/C(=O)C(F)(F)F)/C)(O/C(=C\C(=O)C(F)(F)F)/C)O/C(=C/C(=O)C(F)(F)F)/C
• Canonical SMILES: C/C(=C/C(=O)C(F)(F)F)/O[Zr](O/C(=C/C(=O)C(F)(F)F)/C)(O/C(=C/C(=O)C(F)(F)F)/C)O/C(=C/C(=O)C(F)(F)F)/C
• InChI: InChI=1S/4C5H5F3O2.Zr/c4*1-3(9)2-4(10)5(6,7)8;/h4*2,9H,1H3;/q;;;;+4/p-4
• InChIKey: QZQWHIKBKAPMGX-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-({tris[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]zirconio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-({tris[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]zirconio}oxy)pent-3-en-2-one
• Synonyms: Zirconium(IV) trifluoroacetylacetonate; 三氟乙酰丙酮锆

Database IDs

• CAS Number: 17499-68-2
• MDL Number: MFCD00015317
• PubChem SID: 162234186; 24863954
• PubChem CID: 71310361

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.8544
• LogD (pH = 7.4): 5.8544
• Log P: 5.8544
• Molar Refractivity: 113.7404 cm^3
• Polarizability: 43.942516 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 190 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: Zr(C5H4F3O2)4

DETAILS

Sigma Aldrich - 383325

Packaging
1 g in glass bottle