bis(3-butylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)

• ChemBase ID: 148117
• Molecular Formular: C18H26Cl2Zr
• Molecular Mass: 404.52904
• Monoisotopic Mass: 402.04586019
• SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.Cl[Zr+2]Cl
• Canonical SMILES: CCCCC1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1.Cl[Zr+2]Cl
• InChI: InChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: RSPAIISXQHXRKX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-butylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)
• IUPAC Traditional name: bis(3-butylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)
• Synonyms: Dibutylzirconocene dichloride; Bis(butylcyclopentadienyl)zirconium(IV) dichloride; 双(丁基环戊二烯基)二氯化锆(IV)

Database IDs

• CAS Number: 73364-10-0
• MDL Number: MFCD00672105
• PubChem SID: 24868369; 162242294
• PubChem CID: 71311327

CALCULATED PROPERTIES

• Acid pKa: 16.093805
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0760672
• LogD (pH = 7.4): 3.0760672
• Log P: 3.9041
• Molar Refractivity: 40.5592 cm^3
• Polarizability: 16.081125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98.7-99.4 °C(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%
• Empirical Formula (Hill Notation): C18H26Cl2Zr

DETAILS

Sigma Aldrich - 447862

Packaging
1 g in glass bottle
Application
Catalyst for:
• Copolymerization of ethylene-alpha-olefin1
• Ethylene polymerization2Metallocene supported catalyst3