dichloro(oxo)zirconium hydrate

• ChemBase ID: 149699
• Molecular Formular: Cl2H2O2Zr
• Molecular Mass: 196.14468
• Monoisotopic Mass: 193.84788866
• SMILES: O.O=[Zr](Cl)Cl
• Canonical SMILES: Cl[Zr](=O)Cl.O
• InChI: InChI=1S/2ClH.H2O.O.Zr/h2*1H;1H2;;/q;;;;+2/p-2
• InChIKey: SDFOCNSOSARAKC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(oxo)zirconium hydrate
• IUPAC Traditional name: zirconium oxychloride hydrate
• Synonyms: Zirconyl chloride hydrate; 氧氯化锆 水合物

Database IDs

• CAS Number: 15461-27-5
• EC Number: 231-717-9
• MDL Number: MFCD00149897
• PubChem SID: 24852304; 162243861
• PubChem CID: 16211499

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9176
• LogD (pH = 7.4): 0.9176
• Log P: 0.9176
• Molar Refractivity: 13.7155 cm^3
• Polarizability: 9.818194 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3260
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 7/8-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3260 8/PG 2

Product Information

• Purity: 99.99% trace metals basis
• Compostion: Degree of hydration, 6-8
• Linear Formula: ZrOCl2·xH2O

DETAILS

Sigma Aldrich - 205028

Packaging
10, 50 g in poly bottle
Application
Building block for a new series of mixed zirconium phosphonates which may have uses in catalysis, ion exchange or photophysics.1