chloro(hydrido)zirconiumiumylium; bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 146496
• Molecular Formular: C10H10ClZr
• Molecular Mass: 256.8634
• Monoisotopic Mass: 254.951807
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.Cl[Zr+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[Zr+2]
• InChI: InChI=1S/2C5H5.ClH.Zr/c2*1-2-4-5-3-1;;/h2*1-5H;1H;/q2*-1;;+3/p-1
• InChIKey: NOQNKBVVZHOQPU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(hydrido)zirconiumiumylium; bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: chloro(hydrido)zirconiumiumylium; bis(cyclopentadienide)
• Synonyms: Di(cyclopentadienyl)zirconium(IV) chloride hydride; Schwartz’ reagent; Zirconocene chloride hydride; Bis(cyclopentadienyl)zirconium(IV) chloride hydride; Schwartz 试剂; 二(环戊二烯基)氢氯化锆(IV); 氢氯二茂锆; 双(环戊二烯基)氢氯化锆(IV)

Database IDs

• CAS Number: 37342-97-5
• EC Number: 253-479-5
• MDL Number: MFCD02089401
• PubChem SID: 24890326; 24853395

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (gas-volumetric); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C10H11ClZr

DETAILS

Sigma Aldrich - 223670

Application
Conversion of amides to aldehydes.1
Reagent for the functionalization of olefins and alkynes.
Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - 96605

Other Notes
Schwartz′ reagent is used for the hydrozirconation of olefins and alkynes1,2,3