bis(3-(propan-2-yl)cyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)

• ChemBase ID: 148028
• Molecular Formular: C16H22Cl2Zr
• Molecular Mass: 376.47588
• Monoisotopic Mass: 374.01456006
• SMILES: CC(C)C1=C[CH-]C=C1.CC(C)C1=C[CH-]C=C1.Cl[Zr+2]Cl
• Canonical SMILES: CC(C1=C[CH-]C=C1)C.CC(C1=C[CH-]C=C1)C.Cl[Zr+2]Cl
• InChI: InChI=1S/2C8H11.2ClH.Zr/c2*1-7(2)8-5-3-4-6-8;;;/h2*3-7H,1-2H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: RBLUVZGSNGCWOU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-(propan-2-yl)cyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)
• IUPAC Traditional name: bis(3-isopropylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)
• Synonyms: Bis(isopropylcyclopentadienyl)zirconium(IV) dichloride; 双(异丙基环戊二烯)二氯化锆(IV)

Database IDs

• CAS Number: 58628-40-3
• MDL Number: MFCD00269855
• PubChem SID: 24871747; 162242208
• PubChem CID: 71311321

CALCULATED PROPERTIES

• Acid pKa: 16.074406
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.473949
• LogD (pH = 7.4): 2.473949
• Log P: 3.442
• Molar Refractivity: 35.9058 cm^3
• Polarizability: 14.2340975 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137 °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: 98%
• Empirical Formula (Hill Notation): C16H22Cl2Zr

DETAILS

Sigma Aldrich - 481203

Packaging
1 g in glass bottle