zirconium(4+) ion tetrakis(2-methylpropan-2-olate)

• ChemBase ID: 303410
• Molecular Formular: C16H36O4Zr
• Molecular Mass: 383.67864
• Monoisotopic Mass: 382.16606363
• SMILES: CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[Zr+4]
• Canonical SMILES: [O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[Zr+4]
• InChI: InChI=1S/4C4H9O.Zr/c4*1-4(2,3)5;/h4*1-3H3;/q4*-1;+4
• InChIKey: BGGIUGXMWNKMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrakis(2-methylpropan-2-olate)
• IUPAC Traditional name: zirconium(4+) ion tetrakis(2-methylpropan-2-olate)
• Synonyms: Zirconium(IV) tert-butoxide; 四叔丁醇锆(IV)

Database IDs

• CAS Number: 2081-12-1
• MDL Number: MFCD00075085
• Beilstein Number: 3681870

CALCULATED PROPERTIES

• Acid pKa: 18.086988
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• Molar Refractivity: 32.6172 cm^3
• Polarizability: 8.423538 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Liquid in ampoules
• Boiling Point: 90°C/5mm
• Flash Point: 85°C(185°F)
• Density: 0.985

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A

Product Information

• Purity: 97+%; 99% (metals basis); 99.99% (metals basis)

REFERENCES

• Catalyst for an improved version of the Oppenauer oxidation of primary and secondary alcohols to aldehydes and ketones (see Aluminum tert-butoxide, A16954, and Aluminum isopropoxide, 14007) which proceeds at room temperature in the presence of substoichiometric amounts of the catalyst, a moderate excess of chloral as the hydride acceptor and 3-angstrom molecular sieves to prevent hydrolysis of the catalyst: Synthesis, 1341 (1996). In a related method, the reagent is used catalytically in the presence of t-butyl hydroperoxide or cumene hydroperoxide as the hydride acceptor under anhydrous conditions: J. Org. Chem., 61, 1467 (1996).