titanium(4+) ion tris(propan-2-olate) chloride

• ChemBase ID: 295764
• Molecular Formular: C9H21ClO3Ti
• Molecular Mass: 260.58124
• Monoisotopic Mass: 260.06586851
• SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Cl-].[Ti+4]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Cl-].[Ti+4]
• InChI: InChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1
• InChIKey: IFMWVBVPVXRZHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion tris(propan-2-olate) chloride
• IUPAC Traditional name: titanium(4+) ion tris(propan-2-olate) chloride
• Synonyms: Chlorotriisopropoxytitanium; Titanium chloride triisopropoxide; Chlorotitanium triisopropoxide; 三异丙氧化氯钛

Database IDs

• CAS Number: 20717-86-6
• MDL Number: MFCD00009861
• PubChem SID: 180681295
• PubChem CID: 3084342

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 27.979 cm^3
• Polarizability: 6.5838666 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2548059

PROPERTIES

Physical Property

• Melting Point: 37-44°C
• Boiling Point: 63-66°C/0.1mm
• Flash Point: 31°C(87°F)
• Density: 1.091

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN2921
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 11-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H314-H318-H228
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%

REFERENCES

• Reacts with the Li enolates of ketones to give Ti(IV) enolates which undergo the aldol condensation with pronounced erythro-selectivity: Tetrahedron Lett., 22, 4691 (1981). This selectivity can be extended to aldehydes by using the Li derivatives of their N,N-dimethylhydrazones: Angew. Chem. Int. Ed., 21, 864 (1982).
• In combination with cyclopentylmagnesium bromide, forms a Ti(II) species which mediates the reaction of vinyltributyltin with esters or amides to give trisubstituted cyclopropylstannanes with high diastereoselectivity: J. Org. Chem., 63, 9135 (1998).