tetrakis(tert-butoxy)zirconium

• ChemBase ID: 151621
• Molecular Formular: C16H36O4Zr
• Molecular Mass: 383.67864
• Monoisotopic Mass: 382.16606363
• SMILES: CC(C)(C)O[Zr](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: CC(O[Zr](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(C)C
• InChI: InChI=1S/4C4H9O.Zr/c4*1-4(2,3)5;/h4*1-3H3;/q4*-1;+4
• InChIKey: BGGIUGXMWNKMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis(tert-butoxy)zirconium
• IUPAC Traditional name: tetrakis(tert-butoxy)zirconium
• Synonyms: Tetra-tert-butoxyzirconium; ZTB; Zirconium tert-butanolate; Tetra-tert-butyl zirconate; Zirconium(IV) tert-butoxide; 四叔丁氧化锆; 叔丁醇锆

Database IDs

• CAS Number: 2081-12-1
• MDL Number: MFCD00075085
• Beilstein Number: 3681870
• PubChem SID: 162245772; 24879839
• PubChem CID: 2733711

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.102
• LogD (pH = 7.4): 4.102
• Log P: 4.102
• Molar Refractivity: 83.41 cm^3
• Polarizability: 37.70756 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 81 °C/3 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.985 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (gravimetric); 99.999% trace metals basis
• Grade: electronic grade; purum
• Linear Formula: Zr[OC(CH3)3]4

DETAILS

Sigma Aldrich - 560030

Packaging
5, 25 g in ampule

Sigma Aldrich - 96587

Caution
may discolor to a dark color on storage