zirconium(4+) ion calcium hexakis(propan-2-olate)

• ChemBase ID: 303634
• Molecular Formular: C18H42CaO6Zr
• Molecular Mass: 485.82448
• Monoisotopic Mass: 484.16543404
• SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ca+2].[Zr+4]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Ca+2].[Zr+4]
• InChI: InChI=1S/6C3H7O.Ca.Zr/c6*1-3(2)4;;/h6*3H,1-2H3;;/q6*-1;+2;+4
• InChIKey: VGAKIAWXLKTFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion calcium hexakis(propan-2-olate)
• IUPAC Traditional name: zirconium(4+) ion calcium hexakis(propan-2-olate)
• Synonyms: Calcium zirconium isopropoxide; 异丙醇锆钙

Database IDs

• CAS Number: 334512-82-2
• MDL Number: MFCD01865977

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 27.979 cm^3
• Polarizability: 6.5838666 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1219
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/38-67
• Safety Statements: 16-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H336
• GHS Precautionary statements: P210-P280G-P305+P351+P338

Product Information

• Purity: 10% w/v in isopropanol