zirconium(4+) ion tetrakis(propan-1-olate)

• ChemBase ID: 303114
• Molecular Formular: C12H28O4Zr
• Molecular Mass: 327.57232
• Monoisotopic Mass: 326.10346338
• SMILES: CCC[O-].CCC[O-].CCC[O-].CCC[O-].[Zr+4]
• Canonical SMILES: [O-]CCC.[O-]CCC.[O-]CCC.[O-]CCC.[Zr+4]
• InChI: InChI=1S/4C3H7O.Zr/c4*1-2-3-4;/h4*2-3H2,1H3;/q4*-1;+4
• InChIKey: XPGAWFIWCWKDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrakis(propan-1-olate)
• IUPAC Traditional name: zirconium(4+) ion tetrakis(propan-1-olate)
• Synonyms: Tetra-n-propyl zirconate; Zirconium(IV) n-propoxide; 正丙醇锆(IV)

Database IDs

• CAS Number: 23519-77-9
• EC Number: 245-711-9
• MDL Number: MFCD00015307

CALCULATED PROPERTIES

• Acid pKa: 16.84662
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36075327
• LogD (pH = 7.4): 0.36075327
• Log P: 0.36075327
• Molar Refractivity: 28.0842 cm^3
• Polarizability: 6.5838666 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hydrolyzes in water
• Apperance: Liquid
• Flash Point: 28°C(83°F)
• Density: 1.044
• Refractive Index: 1.4510

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1274
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 10-41-67
• Safety Statements: 16-24-26-39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H318-H226-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 70% w/w in n-propanol
• Packaging: packaged under Argon in resealable ChemSeal? bottles