bis(3-butylcyclopenta-2,4-dien-1-yl)difluorotitanium

• ChemBase ID: 93395
• Molecular Formular: C18H26F2Ti
• Molecular Mass: 328.2628464
• Monoisotopic Mass: 328.14820357
• SMILES: [Ti](C1C=C(CCCC)C=C1)(C1C=CC(=C1)CCCC)(F)F
• Canonical SMILES: CCCCC1=CC(C=C1)[Ti](C1C=CC(=C1)CCCC)(F)F
• InChI: InChI=1S/2C9H13.2FH.Ti/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5,7-8H,2-3,6H2,1H3;2*1H;/q;;;;+2/p-2
• InChIKey: GVEFPSZLHPQIHW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-butylcyclopenta-2,4-dien-1-yl)difluorotitanium
• IUPAC Traditional name: bis(3-butylcyclopenta-2,4-dien-1-yl)difluorotitanium
• Synonyms: Bis(butylcyclopentadienyl)difluorotitanium (IV)

Database IDs

• MDL Number: MFCD03788504
• PubChem SID: 162080080
• PubChem CID: 2779171

CALCULATED PROPERTIES

• Acid pKa: 12.059915
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9966
• LogD (pH = 7.4): 4.9965987
• Log P: 4.9966
• Molar Refractivity: 87.4088 cm^3
• Polarizability: 34.28939 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant