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Schwartz'S Reagent
CAS: 37342-97-5 | C10H11ClZr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37342-97-5
Molecular Formula:
C10H11ClZr
Molecular Mass:
257.87 g/mol
Names and Synonyms:
Schwartz'S Reagent
Zirconium, chlorobis(η5-2,4-cyclopentadien-1-yl)hydro-
Chlorobis(η5-2,4-cyclopentadien-1-yl)hydrozirconium
Chlorodicyclopentadienylhydrozirconium
Hydrozirconocene chloride
Chlorodicyclopentadienylzirconium hydride
Chlorobis(cyclopentadienyl)hydrozirconium
Chlorobis(cyclopentadienyl)hydridozirconium
Bis(cyclopentadienyl)zirconium monochloride monohydride
Chlorobis(η5-cyclopentadienyl)hydridozirconium
Zirconocene chloride hydride
Zirconocene hydride chloride
Chlorohydridobis(cyclopentadienyl)zirconium
Chlorobis(η5-cyclopentadienyl)hydrozirconium
Bis(cyclopentadienyl)zirconium hydridochloride
Schwartz's reagent
Schwartz reagent
Bis(cyclopentadienyl)chlorohydrozirconium
Biscyclopentadienylzirconium chloride hydride
NSC 379439
Zirconcene hydride chloride
Zirconcene chloride hydride
Zirconocene hydrochloride
Bis(cyclopentadienyl)zirconium hydrochloride
Identifiers:
SMILES:
[Cl-].[H].[Zr+3].c1cc[cH-]c1.c1cc[cH-]c1
InChI:
InChI=1S/2C5H5.ClH.Zr.H/c2*1-2-4-5-3-1;;;/h2*1-5H;1H;;/q2*-1;;+3;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.87 g/mol | CAS Common Chemistry |
| 257.87500000000006 g/mol | RDKit | |
| 255.959632432 g/mol | RDKit | |
| 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 |
| Schwartz's reagent | 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 |
| Molar Refractivity | 45.18200000000002 | RDKit |
