bis(cyclopenta-2,4-dien-1-ide); dimethyltitaniumbis(ylium)

• ChemBase ID: 128896
• Molecular Formular: C12H16Ti
• Molecular Mass: 208.12244
• Monoisotopic Mass: 208.07314681
• SMILES: C1=CC=C[CH-]1.C1=CC=C[CH-]1.[Ti+2](C)C
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.C[Ti+2]C
• InChI: InChI=1S/2C5H5.2CH3.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H3;/q2*-1;;;+2
• InChIKey: AFEQRLILWYRIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide); dimethyltitaniumbis(ylium)
• IUPAC Traditional name: bis(cyclopentadienide); dimethyltitaniumbis(ylium)
• Synonyms: Dimethyltitanocene; Petasis reagent

Database IDs

• CAS Number: 1271-66-5
• PubChem SID: 162223198
• PubChem CID: 71308256
• Wikipedia Title: Petasis_reagent

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Risk Statements: RPhrases
• Main Hazard: Irritant, incompatible with water and oxidizing agents