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

• ChemBase ID: 138030
• Molecular Formular: C18H26Cl2Zr
• Molecular Mass: 404.52904
• Monoisotopic Mass: 402.04586019
• SMILES: CC(C)(C)C1=C[CH-]C=C1.CC(C)(C)C1=C[CH-]C=C1.Cl[Zr+2]Cl
• Canonical SMILES: CC(C1=C[CH-]C=C1)(C)C.CC(C1=C[CH-]C=C1)(C)C.Cl[Zr+2]Cl
• InChI: InChI=1S/2C9H13.2ClH.Zr/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4-7H,1-3H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: NYBIVECUBHQLPP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32876-92-9
• MDL Number: MFCD01073785
• PubChem SID: 162232289; 24871905
• PubChem CID: 71310098

CALCULATED PROPERTIES

• Acid pKa: 16.053211
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.773996
• LogD (pH = 7.4): 2.773996
• Log P: 3.8752
• Molar Refractivity: 40.3809 cm^3
• Polarizability: 16.079319 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194 °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