tetrapropoxyzirconium

• ChemBase ID: 149104
• Molecular Formular: C12H28O4Zr
• Molecular Mass: 327.57232
• Monoisotopic Mass: 326.10346338
• SMILES: CCCO[Zr](OCCC)(OCCC)OCCC
• Canonical SMILES: CCCO[Zr](OCCC)(OCCC)OCCC
• 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: tetrapropoxyzirconium
• IUPAC Traditional name: tetrapropoxyzirconium
• Synonyms: Tetrapropyl zirconate; Zirconium(IV) propoxide solution; 四丙醇锆盐; 正丙醇锆 溶液

Database IDs

• CAS Number: 23519-77-9
• MDL Number: MFCD00015307
• Beilstein Number: 3679533
• PubChem SID: 24890325; 24860208; 162243272
• PubChem CID: 3539967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0112
• LogD (pH = 7.4): 4.0112
• Log P: 4.0112
• Molar Refractivity: 65.278 cm^3
• Polarizability: 30.416447 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solution
• Boiling Point: 208 °C/0.1 mmHg
• Flash Point: 28 °C; 82.4 °F
• Density: 1.044 g/mL at 25 °C; 1.058 g/mL at 20 °C
• Refractive Index: n20/D 1.451; n20/D 1.454

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-41-67
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318-H336
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Concentration: ~70% in 1-propanol; 70 wt. % in 1-propanol
• Grade: purum
• Linear Formula: Zr(OCH2CH2CH3)4

DETAILS

Sigma Aldrich - 333972

Application
Commonly used as a precursor for the preparation of Zirconia (ZrO2)1,2
Packaging
100, 500 mL in glass bottle