titanium(4+) ion tetrachloride

• ChemBase ID: 303036
• Molecular Formular: Cl4Ti
• Molecular Mass: 189.679
• Monoisotopic Mass: 187.82335702
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]
• Canonical SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4
• InChIKey: XJDNKRIXUMDJCW-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion tetrachloride
• IUPAC Traditional name: titanium(4+) ion tetrachloride
• Synonyms: Titanium tetrachloride; Titanic chloride; Titanium(IV) chloride; 四氯化钛(IV)

Database IDs

• CAS Number: 7550-45-0
• EC Number: 231-441-9
• MDL Number: MFCD00011267
• Merck Index: 149478

CALCULATED PROPERTIES

• Acid pKa: -7.0
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.8327582
• LogD (pH = 7.4): 0.8327582
• Log P: 0.6123387
• Molar Refractivity: 5.6156 cm^3
• Polarizability: 2.1090326 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in dilute hydrochloric acid, alcohol and alkalies.
• Apperance: Liquid
• Melting Point: -25°C
• Boiling Point: 136-137°C
• Density: 1.726
• Refractive Index: 1.61

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XR1925000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1838
• Hazard Class: 6.1
• Packing Group: I
• Risk Statements: 14-34
• Safety Statements: 7/8-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 99.0% min, typically 99.6%; 99.99% (metals basis)

REFERENCES

• Conversion of ketones to N-alkylimines: Org. Synth. Coll., 6, 818 (1988); Acta Chem. Scand., 46, 1211 (1992). Aldol condensation of aryl ketones with aryl aldehydes: Tetrahedron Lett., 28, 4135 (1987). Crossed aldol condensation of silyl enol ethers with carbonyl compounds: J. Am. Chem. Soc., 96, 7503 (1974); Org. Synth. Coll., 8, 323 (1993). ɑ-Tert-alkylation of ketones by reaction of the silyl enol ether with a tertiary halide: Org. Synth. Coll., 7, 424 (1990); review: Angew. Chem. Int. Ed., 21, 96 (1982); see also Zinc chloride, A16281. Michael addition of silyl enol ethers to ɑ?-enones: Org. Synth. Coll., 8, 210 (1993). For conjugate allylation of ɑ?-enones, see Allyltrimethylsilane, A14662. Regiospecific [3+2] annulation of enones with silylated allenes: J. Am. Chem. Soc., 103, 1604 (1981); Tetrahedron, 39, 935 (1983); Org. Synth. Coll., 8, 347 (1993):
  
• In combination with NaI, for reduction of amine oxides and nitrones to amines: Chem. Ber., 123, 647 (1990); and sulfoxides to sulfides: Synthesis, 155 (1991). With Mg, for deoxygenation of aromatic N-oxides: Synthesis, 732 (1987). With LAH for the otherwise difficult reduction of sulfones to sulfides: J. Chem. Soc., Chem. Commun., 761 (1994). Reviews of low-valent titanium reagents in organic synthesis: Synthesis, 883 (1989); J. Organomet. Chem., 405, 1 (1991); J. Prakt. Chem./ Chem. Ztg., 337, 250 (1995).
• Moderately strong Lewis acid with extremely wide application. Review of use in organic synthesis: Angew. Chem. Int. Ed., 16, 817 (1977). Brief feature: Synlett, 364 (2002).
• Examples of reactions mediated by TiCl₄:
• For use in a diastereoselective Mannich reaction, see: Helv. Chim. Acta, 67, 1593 (1984). Also used in combination with reducing agents for the generation of low-valent Ti species, which effect the reduction of various functional groups: