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Molecule
Bis(Butylcyclopentadienyl)Zirconium Dichloride
CAS: 73364-10-0 · C18H26Cl2Zr
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73364-10-0
- Molecular Formula
- C18H26Cl2Zr
- Molecular Mass
- 404.54 g/mol
Identifiers
CAS Registry Number
73364-10-0
SMILES
CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Cl-].[Cl-].[Zr+4]
InChI Key
RSPAIISXQHXRKX-UHFFFAOYSA-L
InChI
InChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
Names and Synonyms
- Bis(Butylcyclopentadienyl)Zirconium Dichloride Synonym
- Zirconium, bis[(1,2,3,4,5-η)-1-butyl-2,4-cyclopentadien-1-yl]dichloro- Synonym
- Bis(butylcyclopentadienyl)dichlorozirconium Synonym
- Bis(n-butylcyclopentadienyl)zirconium dichloride Synonym
- 1,1′-Dibutylzirconocene dichloride Synonym
- Eurecen 5031 Synonym
- Bis(η5-butylcyclopentadienyl)dichlorozirconium Synonym
- Eurocene 5031 Synonym
- Dibutylzirconocene dichloride Synonym
- Dichlorobis(n-butylcyclopentadienyl)zirconium Synonym
- Bis(butylcyclopentadienyl) zirconium (IV) dichloride Synonym
- Bis(n-butylcyclopentadienyl)zirconium(IV) dichloride Synonym
- H 27576 Synonym
- 1,3-Cyclopentadiene, 1-butyl-, zirconium complex Synonym
- Bis[(1,2,3,4,5-η)-1-butyl-2,4-cyclopentadien-1-yl]dichlorozirconium Synonym
- Bis(butylcyclopentadienyl)zirconium dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.54 g/mol | CAS Common Chemistry |
| 404.5359999999999 g/mol | RDKit | |
| 404.536 g/mol | RDKit | |
| 412.594 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Zr+4]12345678([Cl-])([CH]=9[CH]4=[CH]3[C-]2(CCCC)[CH]91)[CH]=%10[CH]8=[CH]7[C-]6(CCCC)[CH]%105 | CAS Common Chemistry |
| InChI | InChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=RSPAIISXQHXRKX-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | Bis(butylcyclopentadienyl)zirconium dichloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.4982999999999971 | RDKit |
| -0.4983 | RDKit | |
| Molar Refractivity | 81.29400000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 402.045860592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 404.54 g/mol. Edit any field — others recompute live.
