difluorobis(3-methylcyclopenta-2,4-dien-1-yl)titanium

• ChemBase ID: 93397
• Molecular Formular: C12H14F2Ti
• Molecular Mass: 244.1033664
• Monoisotopic Mass: 244.05430319
• SMILES: [Ti](C1C=C(C=C1)C)(C1C=CC(=C1)C)(F)F
• Canonical SMILES: CC1=CC(C=C1)[Ti](C1C=CC(=C1)C)(F)F
• InChI: InChI=1S/2C6H7.2FH.Ti/c2*1-6-4-2-3-5-6;;;/h2*2-5H,1H3;2*1H;/q;;;;+2/p-2
• InChIKey: IXGRAULZMZRKSY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: difluorobis(3-methylcyclopenta-2,4-dien-1-yl)titanium
• IUPAC Traditional name: difluorobis(3-methylcyclopenta-2,4-dien-1-yl)titanium
• Synonyms: Bis(methylcyclopentadienyl)difluorotitanium(IV)

Database IDs

• MDL Number: MFCD03788506
• PubChem SID: 162080082
• PubChem CID: 2779173

CALCULATED PROPERTIES

• Acid pKa: 12.103431
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6188
• LogD (pH = 7.4): 2.6187987
• Log P: 2.6188
• Molar Refractivity: 59.8028 cm^3
• Polarizability: 23.295834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant