cyclopenta-2,4-dien-1-ide; trichlorozirconiumylium

• ChemBase ID: 144989
• Molecular Formular: C5H5Cl3Zr
• Molecular Mass: 262.6762
• Monoisotopic Mass: 259.8503872
• SMILES: C1=C[CH-]C=C1.Cl[Zr+](Cl)Cl
• Canonical SMILES: [CH-]1C=CC=C1.Cl[Zr+](Cl)Cl
• InChI: InChI=1S/C5H5.3ClH.Zr/c1-2-4-5-3-1;;;;/h1-5H;3*1H;/q-1;;;;+4/p-3
• InChIKey: BMTKGBCFRKGOOZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-ide; trichlorozirconiumylium
• IUPAC Traditional name: cyclopentadienide; trichlorozirconiumylium
• Synonyms: Cyclopentadienylzirconium(IV) trichloride; (η-环戊二烯基)三氯化锆

Database IDs

• CAS Number: 34767-44-7
• MDL Number: MFCD00015756
• PubChem SID: 24871094

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °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: 26-27-36/37/39-45
• 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): C5H5Cl3Zr

DETAILS

Sigma Aldrich - 475203

Packaging
1, 5 g in glass bottle
Application
Catalyst for:
• Homo- and copolymerization reactions1
• Catalytic dehydrogenation of cyclooctane2
• Cross-coupling reaction of aryl fluorides with a phenethyl Grignard reagents3