• ChemBase ID: 137263
• Molecular Formular: C10H11ClZr
• Molecular Mass: 257.87134
• Monoisotopic Mass: 255.95963203
• SMILES: [Zr+2]Cl.C1=C[CH-]C=C1.C1=C[CH-]C=C1
• 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

• Synonyms: Di(cyclopentadienyl)zirconium chloride deuteride; Schwartz’ reagent-d; Zirconocene chloride deuteride; Bis(cyclopentadienyl)zirconium chloride deuteride; Schwartz 试剂-d; 双(环戊二烯)氯氘化锆; 氘氯二茂锆; 双(环戊二烯)氯化锆氘化物

Database IDs

• CAS Number: 80789-51-1
• MDL Number: MFCD00192584
• PubChem SID: 24865950

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

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C10DH10ClZr

DETAILS

Sigma Aldrich - 414662

Packaging
Packaged in glass bottles
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Application
Deuterium analog of the well-known Schwartz Reagent employed in the stereoselective reduction of alkynes to alkenes (e.g., phenylacetylene to styrene).1