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Zirconocene Dichloride
CAS: 1291-32-3 | C10H10Cl2Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1291-32-3
Molecular Formula:
C10H10Cl2Zr
Molecular Mass:
292.32 g/mol
Names and Synonyms:
Zirconocene Dichloride
Zirconium, dichlorobis(η5-2,4-cyclopentadien-1-yl)-
Zirconium, dichlorodi-π-cyclopentadienyl-
Zirconium, dichlorodicyclopentadienyl-
Dichlorobis(η5-2,4-cyclopentadien-1-yl)zirconium
Zirconocene, dichloride
Dichlorodicyclopentadienylzirconium
Dichlorodi-π-cyclopentadienylzirconium
Dicyclopentadienyldichlorozirconium
Zirconium dicyclopentadiene dichloride
Bis-π-cyclopentadienyldichlorozirconium
Dichlorodi-π-dicyclopentadienylzirconium
Dichlorobis(cyclopentadienyl) zirconium
Dichlorozirconocene
Dichlorobis(π-cyclopentadienyl)zirconium
Bis(cyclopentadienyl)zirconium dichloride
Dichlorobis(η5-cyclopentadienyl)zirconium
Bis(cyclopentadienyl)dichlorozirconium
Bis(η5-cyclopentadienyl)zirconium dichloride
Dichloro(cyclopentadienyl)zirconium
Dicyclopentadienylzirconium dichloride
Eurecen 5034
Bis(cyclopentadienyl)zirconium(IV) dichloride
Bis(η5-cyclopentadienyl)dichlorozirconium
NSC 93930
dichlorobis(η5-2,4-cyclopentadien-1-yl)zirconium
Zirconocene dichloride
Cp2ZrCl2
Identifiers:
SMILES:
[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI:
InChI=1S/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
Key Properties
Boiling Point
242-245 °C
CAS Common Chemistry
Melting Point
242-243 °C
CAS Common Chemistry
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 | 292.32 g/mol | CAS Common Chemistry |
| 292.32000000000005 g/mol | RDKit | |
| 289.92066008 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Zirconocene_dichloride | CAS Common Chemistry |
| Boiling Point | 242-245 °C | CAS Common Chemistry |
| Canonical SMILES | [Cl-][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/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=QMBQEXOLIRBNPN-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 242-243 °C | CAS Common Chemistry |
| Name | Zirconocene, dichloride | CAS Common Chemistry |
| Zirconocene dichloride | CAS Common Chemistry | |
| Heavy Atom Count | 13 | 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 | -3.183499999999997 | RDKit |
| Molar Refractivity | 44.07000000000003 | RDKit |
