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Molecule
Zirconocene Dichloride
CAS: 1291-32-3 · C10H10Cl2Zr
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1291-32-3
- Molecular Formula
- C10H10Cl2Zr
- Molecular Mass
- 292.32 g/mol
Identifiers
CAS Registry Number
1291-32-3
SMILES
[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
QMBQEXOLIRBNPN-UHFFFAOYSA-L
InChI
InChI=1S/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
Names and Synonyms
- Zirconocene Dichloride Synonym
- Zirconium, dichlorobis(η5-2,4-cyclopentadien-1-yl)- Synonym
- Zirconium, dichlorodi-π-cyclopentadienyl- Synonym
- Zirconium, dichlorodicyclopentadienyl- Synonym
- Dichlorobis(η5-2,4-cyclopentadien-1-yl)zirconium Synonym
- Zirconocene, dichloride Synonym
- Dichlorodicyclopentadienylzirconium Synonym
- Dichlorodi-π-cyclopentadienylzirconium Synonym
- Dicyclopentadienyldichlorozirconium Synonym
- Zirconium dicyclopentadiene dichloride Synonym
- Bis-π-cyclopentadienyldichlorozirconium Synonym
- Dichlorodi-π-dicyclopentadienylzirconium Synonym
- Dichlorobis(cyclopentadienyl) zirconium Synonym
- Dichlorozirconocene Synonym
- Dichlorobis(π-cyclopentadienyl)zirconium Synonym
- Bis(cyclopentadienyl)zirconium dichloride Synonym
- Dichlorobis(η5-cyclopentadienyl)zirconium Synonym
- Bis(cyclopentadienyl)dichlorozirconium Synonym
- Bis(η5-cyclopentadienyl)zirconium dichloride Synonym
- Dichloro(cyclopentadienyl)zirconium Synonym
- Dicyclopentadienylzirconium dichloride Synonym
- Eurecen 5034 Synonym
- Bis(cyclopentadienyl)zirconium(IV) dichloride Synonym
- Bis(η5-cyclopentadienyl)dichlorozirconium Synonym
- NSC 93930 Synonym
- dichlorobis(η5-2,4-cyclopentadien-1-yl)zirconium Synonym
- Zirconocene dichloride Synonym
- Cp2ZrCl2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.32 g/mol | CAS Common Chemistry |
| 292.32000000000005 g/mol | RDKit | |
| 302.394 g/mol | chempirical lib | |
| 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 |
| -3.1835 | RDKit | |
| Molar Refractivity | 44.07000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 289.92066008 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 |
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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.
External Resources
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MW = 292.32 g/mol. Edit any field — others recompute live.
