oxozirconiumbis(ylium) bis(2-ethylhexanoate)

• ChemBase ID: 303409
• Molecular Formular: C16H30O5Zr
• Molecular Mass: 393.6304
• Monoisotopic Mass: 392.11402806
• SMILES: CCCCC(CC)C(=O)[O-].O=[Zr+2].CCCCC(CC)C(=O)[O-]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Zr+2]=O
• InChI: InChI=1S/2C8H16O2.O.Zr/c2*1-3-5-6-7(4-2)8(9)10;;/h2*7H,3-6H2,1-2H3,(H,9,10);;/q;;;+2/p-2
• InChIKey: BBUGYUVNELFWJF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: oxozirconiumbis(ylium) bis(2-ethylhexanoate)
• IUPAC Traditional name: oxozirconiumbis(ylium) bis(2-ethylhexanoate)
• Synonyms: Zirconyl 2-ethylhexanoate; Zirconium(IV) oxide 2-ethylhexanoate; 2-乙基己酸氧锆(IV)盐

Database IDs

• CAS Number: 22464-99-9
• MDL Number: MFCD00072684

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 40°C(104°F)

Safety Information

• UN Number: UN1268
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: in mineral spirits (≈6% Zr)