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

• ChemBase ID: 151765
• Molecular Formular: C18H14Cl2Hf
• Molecular Mass: 479.69976
• Monoisotopic Mass: 479.99380581
• SMILES: c1cc2=C[CH-]C=c2cc1.c1cc2=C[CH-]C=c2cc1.Cl[Hf+2]Cl
• Canonical SMILES: [CH-]1C=c2c(=C1)cccc2.[CH-]1C=c2c(=C1)cccc2.Cl[Hf+2]Cl
• InChI: InChI=1S/2C9H7.2ClH.Hf/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: VNVRZJQSQOFKKR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2H-inden-2-ide); dichlorohafniumbis(ylium)
• IUPAC Traditional name: bis(2H-inden-2-ide); dichlorohafniumbis(ylium)
• Synonyms: Bis(indenyl)halfnium(IV) dichloride; 二(茚基)二氯化铪(IV)

Database IDs

• CAS Number: 49596-05-6
• MDL Number: MFCD00799513
• PubChem SID: 24880278

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: 211-215 °C (dec.)(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

• Linear Formula: (C9H7)2HfCl2

DETAILS

Sigma Aldrich - 566101

Packaging
5 g in glass bottle
Application

• Cocatalyst in dehydrogenation of cyclooctane1Catalyst for:
• CH activation reactions2
• Metalation of Bronsted acids3
• Chain termination reactions in ethene polymerization4