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

• ChemBase ID: 136989
• Molecular Formular: C20H30Cl2Zr
• Molecular Mass: 432.5822
• Monoisotopic Mass: 430.07716032
• SMILES: CC1=C([C-](C(=C1C)C)C)C.Cl[Zr+2]Cl.CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.Cl[Zr+2]Cl
• InChI: InChI=1S/2C10H15.2ClH.Zr/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: UJYDWRDELGVHLP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichlorozirconiumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: dichlorozirconiumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Decamethylzirconocene dichloride; Bis(pentamethylcyclopentadienyl)zirconium(IV) dichloride; 十甲基二茂二氯化锆; 双(五甲基环戊二烯)二氯化锆(IV)

Database IDs

• CAS Number: 54039-38-2
• MDL Number: MFCD00058849
• PubChem SID: 162231255; 24849130; 24866293
• PubChem CID: 16058028

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (C); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C20H30Cl2Zr

DETAILS

Sigma Aldrich - 15141

Other Notes
Stable complex with modified properties, e.g. decreased metal acidity, compared to the demethyl complex1,2