tetrabutoxyhafnium

• ChemBase ID: 141114
• Molecular Formular: C16H36HfO4
• Molecular Mass: 470.94464
• Monoisotopic Mass: 472.20790963
• SMILES: CCCCO[Hf](OCCCC)(OCCCC)OCCCC
• Canonical SMILES: CCCCO[Hf](OCCCC)(OCCCC)OCCCC
• InChI: InChI=1S/4C4H9O.Hf/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4
• InChIKey: LTBRWBUKPWVGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutoxyhafnium
• IUPAC Traditional name: tetrabutoxyhafnium
• Synonyms: n-Butoxy hafnium; Tetrabutoxyhafnium(IV); Hafnium(IV) n-butoxide; 正丁醇铪

Database IDs

• CAS Number: 22411-22-9
• MDL Number: MFCD00236545
• PubChem SID: 24884949; 162235349
• PubChem CID: 16218208

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5964
• LogD (pH = 7.4): 5.5964
• Log P: 5.5964
• Molar Refractivity: 83.682 cm^3
• Polarizability: 40.08365 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 35 °C; 95 °F
• Density: 1.2376 g/mL

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99% (purity excludes ~1% Zr)
• Empirical Formula (Hill Notation): C16H36HfO4

DETAILS

Sigma Aldrich - 667943

Packaging
5, 25 g in glass bottle