zirconium(2+) ion bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 147279
• Molecular Formular: C10H10Zr
• Molecular Mass: 221.4104
• Monoisotopic Mass: 219.98295432
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Zr+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[Zr+2]
• InChI: InChI=1S/2C5H5.Zr/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
• InChIKey: IDASTKMEQGPVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(2+) ion bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: zirconium(2+) ion bis(cyclopentadienide)
• Synonyms: Zirconcene dihydride; Bis(cyclopentadienyl)zirconium(IV) dihydride; Zirconocene dihydride; Di(cyclopentadienyl)zirconium dihydride; Bis(cyclopentadienyl)zirconium dihydride; 双(环戊二烯)二氢化锆; 双(环戊二烯)二氢化锆(IV); 双(环戊二烯)二氢化锆(IV); 双(环戊二烯)二氢化锆

Database IDs

• CAS Number: 37342-98-6
• MDL Number: MFCD04126436
• PubChem SID: 162241469; 24857033; 24878490
• PubChem CID: 71311264

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

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3131
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-15-34
• Safety Statements: 16-26-27-36/37/39
• 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 3131 4.3/PG 2

Product Information

• Purity: ≥96% (gas-volumetric); 95%
• Grade: purum
• Empirical Formula (Hill Notation): C10H12Zr

DETAILS

Sigma Aldrich - 540692

Packaging
1 g in glass bottle