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Molecule
Schwartz'S Reagent
CAS: 37342-97-5 · C10H11ClZr
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37342-97-5
- Molecular Formula
- C10H11ClZr
- Molecular Mass
- 257.87 g/mol
Identifiers
CAS Registry Number
37342-97-5
SMILES
[Cl-].[H].[Zr+3].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
GBJQOFBMEJYDAU-UHFFFAOYSA-M
InChI
InChI=1S/2C5H5.ClH.Zr.H/c2*1-2-4-5-3-1;;;/h2*1-5H;1H;;/q2*-1;;+3;/p-1
Names and Synonyms
- Schwartz'S Reagent Common Name
- Zirconium, chlorobis(η5-2,4-cyclopentadien-1-yl)hydro- Synonym
- Chlorobis(η5-2,4-cyclopentadien-1-yl)hydrozirconium Synonym
- Chlorodicyclopentadienylhydrozirconium Synonym
- Hydrozirconocene chloride Synonym
- Chlorodicyclopentadienylzirconium hydride Synonym
- Chlorobis(cyclopentadienyl)hydrozirconium Synonym
- Chlorobis(cyclopentadienyl)hydridozirconium Synonym
- Bis(cyclopentadienyl)zirconium monochloride monohydride Synonym
- Chlorobis(η5-cyclopentadienyl)hydridozirconium Synonym
- Zirconocene chloride hydride Synonym
- Zirconocene hydride chloride Synonym
- Chlorohydridobis(cyclopentadienyl)zirconium Synonym
- Chlorobis(η5-cyclopentadienyl)hydrozirconium Synonym
- Bis(cyclopentadienyl)zirconium hydridochloride Synonym
- Schwartz's reagent Synonym
- Schwartz reagent Synonym
- Bis(cyclopentadienyl)chlorohydrozirconium Synonym
- Biscyclopentadienylzirconium chloride hydride Synonym
- NSC 379439 Synonym
- Zirconcene hydride chloride Synonym
- Zirconcene chloride hydride Synonym
- Zirconocene hydrochloride Synonym
- Bis(cyclopentadienyl)zirconium hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.87 g/mol | CAS Common Chemistry |
| 257.87500000000006 g/mol | RDKit | |
| 257.875 g/mol | RDKit | |
| 266.944 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Schwartz%27s_reagent | CAS Common Chemistry |
| Canonical SMILES | [H-][Zr+4]12345678([Cl-])([CH]=9[CH]4=[CH]3[CH-]2[CH]91)[CH]=%10[CH]8=[CH]7[CH-]6[CH]%105 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H5.ClH.Zr.H/c2*1-2-4-5-3-1;;;/h2*1-5H;1H;;/q2*-1;;+3;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBJQOFBMEJYDAU-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Zirconocene chloride hydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.07499999999999996 | RDKit |
| -0.075 | RDKit | |
| Molar Refractivity | 45.18200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.959632432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 257.87 g/mol. Edit any field — others recompute live.
