tris(oxolane); trichlorotitanium

• ChemBase ID: 148304
• Molecular Formular: C12H24Cl3O3Ti
• Molecular Mass: 370.54316
• Monoisotopic Mass: 369.02704897
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.Cl[Ti](Cl)Cl
• Canonical SMILES: C1CCCO1.C1CCCO1.C1CCCO1.Cl[Ti](Cl)Cl
• InChI: InChI=1S/3C4H8O.3ClH.Ti/c3*1-2-4-5-3-1;;;;/h3*1-4H2;3*1H;/q;;;;;;+3/p-3
• InChIKey: MIDYWIPTCYRMQF-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(oxolane); trichlorotitanium
• IUPAC Traditional name: tris(tetrahydrofuran); titanium(III) chloride
• Synonyms: THF-titanium trichloride complex, (3:1); Titanium trichloride tetrahydrofuran complex (1:3); Titanium trichloride tri(THF); Titanium trichloride tris(tetrahydrofuran); Trichlorotris(THF)titanium; Trichlorotris(tetrahydrofuran)titanium; Titanium(III) chloride tetrahydrofuran complex (1:3); 三氯化钛四氢呋喃复合物 (1:3)

Database IDs

• CAS Number: 18039-90-2
• MDL Number: MFCD01631276
• PubChem SID: 162242480; 24869731
• PubChem CID: 6097232

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: >250 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-34
• Safety Statements: 16-26-36/37/39-45
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H24Cl3O3Ti

DETAILS

Sigma Aldrich - 460702

Features and Benefits
Used for the synthesis of bimetallic titanium(III) complexes with a triple-helix structure.1
Packaging
1, 10 g in glass bottle