titanium(4+) ion bis(cyclopenta-2,4-dien-1-ide) ditrifluoromethanesulfonate

• ChemBase ID: 148670
• Molecular Formular: C12H10F6O6S2Ti
• Molecular Mass: 476.1916192
• Monoisotopic Mass: 475.93024566
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ti+4]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[Ti+4]
• InChI: InChI=1S/2C5H5.2CHF3O3S.Ti/c2*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*1-5H;2*(H,5,6,7);/q2*-1;;;+4/p-2
• InChIKey: MLMLNSWRRCLNLH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion bis(cyclopenta-2,4-dien-1-ide) ditrifluoromethanesulfonate
• IUPAC Traditional name: titanium(4+) ion bis(cyclopentadienide) ditriflate
• Synonyms: Bis(cyclopentadienyl)di(triflato)titanium; Di(cyclopentadienyl)titanium(IV) bis(trifluoromethanesulfonate); Titanocene ditriflate; Titanocene bis(trifluoromethanesulfonate); Bis(cyclopentadienyl)titanium(IV) bis(trifluoromethanesulfonate); 双(三氟甲烷磺酸)二茂钛; 二环戊二烯钛双(三氟甲磺酸)盐

Database IDs

• CAS Number: 76262-87-8
• MDL Number: MFCD00192505
• PubChem SID: 24865921; 162242845
• PubChem CID: 71311362

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H10F6O6S2Ti

DETAILS

Sigma Aldrich - 416681

Packaging
1 g in glass bottle
Application
Catalyst for:
• Transesterification1
• Stereoselective carbonyl-ene cyclization reactions2
• Sakurai reactions3
• Mukaiyama cross-aldol reactions4Reactant for synthesis of heterobimetallic bridging dinitrogen complexes5