tetrahydroxy-1,3,5,7,9-pentaoxa-2,4,6-trizirconaspiro[3.5]nonan-8-one

• ChemBase ID: 145977
• Molecular Formular: CH4O10Zr3
• Molecular Mass: 449.70846
• Monoisotopic Mass: 445.69455833
• SMILES: C1(=O)O[Zr](O[Zr]2(O1)O[Zr](O2)(O)O)(O)O
• Canonical SMILES: O=C1O[Zr](O)(O)O[Zr]2(O1)O[Zr](O2)(O)O
• InChI: InChI=1S/CH2O3.4H2O.3O.3Zr/c2-1(3)4;;;;;;;;;;/h(H2,2,3,4);4*1H2;;;;;;/q;;;;;;;;+1;+2;+3/p-6
• InChIKey: YGCRTSJWNHPGDG-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahydroxy-1,3,5,7,9-pentaoxa-2,4,6-trizirconaspiro[3.5]nonan-8-one
• IUPAC Traditional name: tetrahydroxy-1,3,5,7,9-pentaoxa-2,4,6-trizirconaspiro[3.5]nonan-8-one
• Synonyms: Zirconium basic carbonate; Zirconium(IV) carbonate basic; Zirconium(IV) carbonate hydroxide oxide; 碱式碳酸锆; 碳酸锆(IV) 碱性; 碳酸二羟基二氧二锆

Database IDs

• CAS Number: 57219-64-4
• EC Number: 260-633-5
• MDL Number: MFCD00172265
• PubChem SID: 24874097; 162240177
• PubChem CID: 56846396

CALCULATED PROPERTIES

• Acid pKa: 17.799295
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.6831001
• LogD (pH = 7.4): -0.6831
• Log P: -0.6831
• Molar Refractivity: 21.952 cm^3
• Polarizability: 23.876457 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 135 °C (dec.)(lit.)

Safety Information

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

Product Information

• Linear Formula: Zr(OH)2CO3·ZrO2

DETAILS

Sigma Aldrich - 520217

Packaging
1 kg in glass bottle