tetrakis(tert-butoxy)titanium

• ChemBase ID: 145666
• Molecular Formular: C16H36O4Ti
• Molecular Mass: 340.32164
• Monoisotopic Mass: 340.20930593
• SMILES: CC(C)(C)O[Ti](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: CC(O[Ti](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(C)C
• InChI: InChI=1S/4C4H9O.Ti/c4*1-4(2,3)5;/h4*1-3H3;/q4*-1;+4
• InChIKey: GRWPYGBKJYICOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis(tert-butoxy)titanium
• IUPAC Traditional name: tetrakis(tert-butoxy)titanium
• Synonyms: Tetra-tert-butyl orthotitanate; Titanium(IV) tert-butoxide; 四叔丁基钛酸酯; 叔丁醇钛

Database IDs

• CAS Number: 3087-39-6
• EC Number: 221-412-9
• MDL Number: MFCD00040554
• Beilstein Number: 3681801
• PubChem SID: 24869984; 162239870
• PubChem CID: 2733945

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: 36.443153 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: 116.6 °F; 47 °C
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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

• Grade: deposition grade; purum
• Linear Formula: Ti[OC(CH3)3]4

DETAILS

Sigma Aldrich - 462551

Packaging
25, 50 mL in glass bottle