2H-inden-2-ide; trichlorozirconiumylium

• ChemBase ID: 151773
• Molecular Formular: C9H7Cl3Zr
• Molecular Mass: 312.73488
• Monoisotopic Mass: 309.86603726
• SMILES: Cl[Zr+](Cl)Cl.c1cc2=C[CH-]C=c2cc1
• Canonical SMILES: [CH-]1C=c2c(=C1)cccc2.Cl[Zr+](Cl)Cl
• InChI: InChI=1S/C9H7.3ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;;;;/h1-7H;3*1H;/q-1;;;;+4/p-3
• InChIKey: SVFSDCWNDPBEDV-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-inden-2-ide; trichlorozirconiumylium
• IUPAC Traditional name: 2H-inden-2-ide; trichlorozirconiumylium
• Synonyms: Trichloro[(1,2,3,3a,7a-η)-1H-inden-1-yl]zirconium; Indenylzirconium(IV) trichloride; 茚基三氯化锆(IV)

Database IDs

• CAS Number: 82161-76-0
• MDL Number: MFCD02093365
• PubChem SID: 24880280

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: 151-161 °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: 22-26-36/37/39-45
• 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%
• Empirical Formula (Hill Notation): C9H7Cl3Zr

DETAILS

Sigma Aldrich - 566187

Packaging
1 g in glass bottle
Application
Reactant for:
• Synthesis of zirconocenes bearing benz[f]indenyl ligand1
• Monoindenyl halides of zirconium2Polymerization catalyst for modification of polyethylene polydiversity via blending Ziegler-Natta catalysts with IV-half metallocene or scorpionate complexes3