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

• ChemBase ID: 302414
• Molecular Formular: C10H10ClZr+
• Molecular Mass: 256.8634
• Monoisotopic Mass: 254.951807
• SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[Zr+4].[Cl-]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[Cl-].[Zr+4]
• InChI: InChI=1S/2C5H5.ClH.Zr/c2*1-2-4-5-3-1;;/h2*1-5H;1H;/q2*-1;;+4/p-1
• InChIKey: VMQVGPRHXCKHHS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion bis(cyclopenta-2,4-dien-1-ide) chloride hydride
• IUPAC Traditional name: zirconium(4+) ion bis(cyclopentadienide) chloride hydride
• Synonyms: Schwartz's Reagent; Zirconocene chloride hydride; Bis(cyclopentadienyl)zirconium hydridochloride; 双(环戊二烯)锆盐酸盐

Database IDs

• CAS Number: 37342-97-5
• EC Number: 253-479-5
• MDL Number: MFCD02089401
• Merck Index: 148396

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: >300°C

Safety Information

• Storage Warning: Light, Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN3131
• Hazard Class: 4.3
• Packing Group: II
• Risk Statements: 11-15-34
• Safety Statements: 26-33-36/37/39-43-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H228-H261-H314-H318
• GHS Precautionary statements: P210-P231+P232-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%