bis(2H-inden-2-ide); dichlorozirconiumbis(ylium)

• ChemBase ID: 138317
• Molecular Formular: C18H14Cl2Zr
• Molecular Mass: 392.43376
• Monoisotopic Mass: 389.95195981
• SMILES: c1cc2=C[CH-]C=c2cc1.c1cc2=C[CH-]C=c2cc1.Cl[Zr+2]Cl
• Canonical SMILES: [CH-]1C=c2c(=C1)cccc2.[CH-]1C=c2c(=C1)cccc2.Cl[Zr+2]Cl
• InChI: InChI=1S/2C9H7.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: OLWNTZDHHWRPPI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2H-inden-2-ide); dichlorozirconiumbis(ylium)
• IUPAC Traditional name: bis(2H-inden-2-ide); dichlorozirconiumbis(ylium)
• Synonyms: Dichlorobis(indenyl)zirconium(IV); 二氯二茚基锆

Database IDs

• CAS Number: 12148-49-1
• MDL Number: MFCD00672104
• PubChem SID: 24869228; 162232573
• PubChem CID: 71310130
• Council of Europe Number: 00

CALCULATED PROPERTIES

• Acid pKa: 18.711124
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2931
• LogD (pH = 7.4): 2.2931
• Log P: 3.2502
• Molar Refractivity: 38.1652 cm^3
• Polarizability: 16.447489 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-243 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 15-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422
• 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 3

Product Information

• Empirical Formula (Hill Notation): C18H14Cl2Zr

DETAILS

Sigma Aldrich - 456748

Application
Metallocene cocatalyst for the polymerization of olefins.