zirconium(4+) ion bis(cyclopenta-2,4-dien-1-ide) oxolane ditrifluoromethanesulfonate

• ChemBase ID: 148894
• Molecular Formular: C16H18F6O7S2Zr
• Molecular Mass: 591.6543392
• Monoisotopic Mass: 589.94451824
• SMILES: C1CCOC1.C1=C[CH-]C=C1.C1=C[CH-]C=C1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Zr+4]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.C1CCCO1.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[Zr+4]
• InChI: InChI=1S/2C5H5.C4H8O.2CHF3O3S.Zr/c3*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*1-5H;1-4H2;2*(H,5,6,7);/q2*-1;;;;+4/p-2
• InChIKey: PBEWNPDBTAIIFH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion bis(cyclopenta-2,4-dien-1-ide) oxolane ditrifluoromethanesulfonate
• IUPAC Traditional name: zirconium(4+) ion bis(cyclopentadienide) tetrahydrofuran ditriflate
• Synonyms: Bis(cyclopentadienyl)zirconium(IV) bis(trifluoromethanesulfonate) THF complex; Di(cyclopentadienyl)zirconium(IV) bis(trifluoromethanesulfonate) THF complex; Zirconocene bis(trifluoromethanesulfonate) THF complex; Bis(cyclopentadienyl)zirconium(IV) bis(trifluoromethanesulfonate)tetrahydrofuran complex; Di(cyclopentadienyl)zirconium bis(trifluoromethanesulfonate) THF complex; Bis(cyclopentadienyl)zirconium bis(trifluoromethanesulfonate) tetrahydrofuran complex; 二(环戊二烯基)锆(IV) 双(三氟甲磺酸基) THF 络合物; 二茂锆双(三氟甲磺酸基) THF 络合物; 双(环戊二烯基)锆(IV) 双(三氟甲磺酸基) THF 络合物; 双三氟甲磺酸二茂锆四氢呋喃络合物; 二(环戊二烯基)锆双(三氟甲磺酸基) THF 络合物

Database IDs

• CAS Number: 89672-77-5
• MDL Number: MFCD00192583
• PubChem SID: 162243066; 24865920
• PubChem CID: 71311370

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 174.2 °F; 79 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 16-26-36
• 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, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97.0%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C12H10F6O6S2Zr · C4H8O

DETAILS

Sigma Aldrich - 416673

Packaging
1 g in glass bottle
Application
Reagent for synthesis of β-hFSH with Chitobiose units1Reactant for polyoxometalate transfer for synthesis of zirconocene polyoxometalate2Transition metal based Lewis acid catalyst3Catalyst for:
• Mukaiyama cross-aldol reactions4
• Diels-Alder reactions5

Sigma Aldrich - 96602

Other Notes
Catalyst for Diels-Alder reactions1; Catalyst for Mukaiyama cross-aldol reactions2