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

• ChemBase ID: 148856
• Molecular Formular: C12H16Zr
• Molecular Mass: 251.47944
• Monoisotopic Mass: 250.02990451
• SMILES: C[Zr+2]C.C1=C[CH-]C=C1.C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.C[Zr+2]C
• InChI: InChI=1S/2C5H5.2CH3.Zr/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H3;/q2*-1;;;+2
• InChIKey: IKEOQRGYNJTROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide); dimethylzirconiumbis(ylium)
• IUPAC Traditional name: bis(cyclopentadienide); dimethylzirconiumbis(ylium)
• Synonyms: Dimethyldicyclopentadienylzirconium; Dimethylzirconocene; Bis(cyclopentadienyl)dimethylzirconium(IV); 双(环戊二烯基)二甲基锆(IV)

Database IDs

• CAS Number: 12636-72-5
• MDL Number: MFCD01073786
• PubChem SID: 162243029; 24871906
• PubChem CID: 71311367

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

Physical Property

• Melting Point: 170 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (C5H5)2Zr(CH3)2

DETAILS

Sigma Aldrich - 483656

Packaging
1 g in ampule
Application
Catalyst for:
• Cationic ring-opening polymerization reactions1
• Markovnikov-selective intermolecular hydrothiolation of terminal alkynes2
• Ziegler-Natta polymerizations of alkenes3
• Methylalumination of heterosubstituted arylethynes4
• Precatalyst for intramolecular hydroamination/cyclisation of aminoallenes5