[({[hydroxy(oxo)zirconio]oxy}carbonyl)oxy]zirconiumoylol

• ChemBase ID: 152617
• Molecular Formular: CH2O7Zr2
• Molecular Mass: 308.47038
• Monoisotopic Mass: 305.7894604
• SMILES: C(=O)(O[Zr](=O)O)O[Zr](=O)O
• Canonical SMILES: O=C(O[Zr](=O)O)O[Zr](=O)O
• InChI: InChI=1S/CH2O3.2H2O.2O.2Zr/c2-1(3)4;;;;;;/h(H2,2,3,4);2*1H2;;;;/q;;;;;2*+2/p-4
• InChIKey: ACWOHNQUPJAZIT-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[hydroxy(oxo)zirconio]oxy}carbonyl)oxy]zirconiumoylol
• IUPAC Traditional name: [({[hydroxy(oxo)zirconio]oxy}carbonyl)oxy]zirconiumoylol
• Synonyms: Zirconium(IV) carbonate basic; 碱式碳酸锆(IV)

Database IDs

• CAS Number: 57219-64-4
• EC Number: 260-633-5
• MDL Number: MFCD00054113
• PubChem SID: 24848765

CALCULATED PROPERTIES

• Acid pKa: 2.69897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.259855
• LogD (pH = 7.4): -5.64841
• Log P: -1.1271
• Molar Refractivity: 15.658 cm^3
• Polarizability: 15.938725 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥40% ZrO2 basis