trichloroalumane; tris(trichlorotitanium)

• ChemBase ID: 138798
• Molecular Formular: AlCl12Ti3
• Molecular Mass: 596.018538
• Monoisotopic Mass: 590.45160969
• SMILES: [Al](Cl)(Cl)Cl.Cl[Ti](Cl)Cl.Cl[Ti](Cl)Cl.Cl[Ti](Cl)Cl
• Canonical SMILES: Cl[Al](Cl)Cl.Cl[Ti](Cl)Cl.Cl[Ti](Cl)Cl.Cl[Ti](Cl)Cl
• InChI: InChI=1S/Al.12ClH.3Ti/h;12*1H;;;/q+3;;;;;;;;;;;;;3*+3/p-12
• InChIKey: DGFMFXMKCUOBCD-UHFFFAOYSA-B

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroalumane; tris(trichlorotitanium)
• IUPAC Traditional name: aluminium chloride; tris(titanium(III) chloride)
• Synonyms: Aluminum titanium chloride; Titanium(III) chloride-aluminum chloride; 三氯化钛-三氯化铝混合体; 十二氯三钛铝

Database IDs

• CAS Number: 12003-13-3
• EC Number: 234-421-8
• MDL Number: MFCD00083104
• PubChem SID: 162233049; 24869176
• PubChem CID: 16212986

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6535
• LogD (pH = 7.4): 1.6535
• Log P: 1.6535
• Molar Refractivity: 18.4089 cm^3
• Polarizability: 9.073612 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3200
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 14-17-20/21/22-34
• Safety Statements: 6-16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H302 + H312 + H332-H314
• GHS Precautionary statements: P222-P231-P280-P305 + P351 + P338-P310-P422
• 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 3200 4.2/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Compostion: TiCl3:AlCl3, 3:1
• Linear Formula: (TiCl3)3 · AlCl3

DETAILS

Sigma Aldrich - 456411

Application
Low-valent titanium is a useful reducing agent in the synthesis of imidazolines.1
Packaging
50, 250 g in glass bottle