bis(oxolane); tetrachlorotitanium

• ChemBase ID: 148352
• Molecular Formular: C8H16Cl4O2Ti
• Molecular Mass: 333.89044
• Monoisotopic Mass: 331.93838677
• SMILES: C1CCOC1.C1CCOC1.Cl[Ti](Cl)(Cl)Cl
• Canonical SMILES: C1CCCO1.C1CCCO1.Cl[Ti](Cl)(Cl)Cl
• InChI: InChI=1S/2C4H8O.4ClH.Ti/c2*1-2-4-5-3-1;;;;;/h2*1-4H2;4*1H;/q;;;;;;+4/p-4
• InChIKey: LXWBMENBONGPSB-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(oxolane); tetrachlorotitanium
• IUPAC Traditional name: bis(tetrahydrofuran); titanium tetrachloride
• Synonyms: Tetrachlorobis(tetrahydrofuran)titanium; Titanium(IV) chloride tetrahydrofuran complex; 四氯双(四氢呋喃)合钛; 氯化钛(IV) 四氢呋喃复合物

Database IDs

• CAS Number: 31011-57-1
• MDL Number: MFCD00077884
• PubChem SID: 162242528; 24864161
• PubChem CID: 10958563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53034693
• LogD (pH = 7.4): 0.53034693
• Log P: 0.53034693
• Molar Refractivity: 20.5535 cm^3
• Polarizability: 8.060449 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128 °C(lit.)
• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 14-34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2925 4.1/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97%
• Grade: purum
• Linear Formula: TiCl4 · 2THF

DETAILS

Sigma Aldrich - 395404

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 89546

Other Notes
Easy-to-handle, crystalline form of TiCl41