propan-2-ol; tetrakis(propan-2-yloxy)zirconium

• ChemBase ID: 146989
• Molecular Formular: C15H36O5Zr
• Molecular Mass: 387.66734
• Monoisotopic Mass: 386.16097825
• SMILES: CC(C)O.CC(C)O[Zr](OC(C)C)(OC(C)C)OC(C)C
• Canonical SMILES: CC(O[Zr](OC(C)C)(OC(C)C)OC(C)C)C.CC(O)C
• InChI: InChI=1S/C3H8O.4C3H7O.Zr/c5*1-3(2)4;/h3-4H,1-2H3;4*3H,1-2H3;/q;4*-1;+4
• InChIKey: NIJDLRJGRCHJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-ol; tetrakis(propan-2-yloxy)zirconium
• IUPAC Traditional name: isopropyl alcohol; tetraisopropoxyzirconium
• Synonyms: Zirconium(IV) isopropoxide isopropanol complex; 异丙醇锆异丙醇络合物; 异丙醇锆(IV)异丙醇复合物

Database IDs

• CAS Number: 14717-56-7
• EC Number: 218-522-4
• MDL Number: MFCD00075157
• PubChem SID: 162241181; 24860623
• PubChem CID: 11269231

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7892
• LogD (pH = 7.4): 3.7892
• Log P: 3.7892
• Molar Refractivity: 64.8572 cm^3
• Polarizability: 30.416447 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in hot Isopropanol, warm hexane and toluene. Tends to precipitate over time
• Apperance: Crystalline; powder
• Boiling Point: dec.

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN3181
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-36/37/38; 36/37/38
• Safety Statements: 16-26-37; 26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Zr(OCH(CH3)2)4 · (CH3)2CHOH

DETAILS

Sigma Aldrich - 339237

Packaging
10, 50 g in glass bottle
Application
Convenient precursor for the synthesis of olefin-functionalized zirconium-containing monomers, which have potential for the generation of hybrid zirconium-containing polymers.1