bis(cyclopenta-2,4-dien-1-yl)difluorotitanium

• ChemBase ID: 93396
• Molecular Formular: C10H10F2Ti
• Molecular Mass: 216.0502064
• Monoisotopic Mass: 216.02300306
• SMILES: [Ti](C1C=CC=C1)(C1C=CC=C1)(F)F
• Canonical SMILES: F[Ti](C1C=CC=C1)(C1C=CC=C1)F
• InChI: InChI=1S/2C5H5.2FH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2
• InChIKey: WDGICGVEWQIMTQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-yl)difluorotitanium
• IUPAC Traditional name: bis(cyclopenta-2,4-dien-1-yl)difluorotitanium
• Synonyms: Bis(cyclopentadienyl)difluorotitanium(IV)

Database IDs

• MDL Number: MFCD03788505
• PubChem SID: 162080081
• PubChem CID: 2779172

CALCULATED PROPERTIES

• Acid pKa: 13.023487
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.312
• LogD (pH = 7.4): 2.311999
• Log P: 2.312
• Molar Refractivity: 51.2388 cm^3
• Polarizability: 19.648516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC0735

Catalyst for the conversion of lactones into cyclic ethers