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Molecule
Bis(1-Butyl-3-Methylcyclopentadienyl)Zirconium Dichloride
CAS: 151840-68-5 · C20H30Cl2Zr
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 151840-68-5
- Molecular Formula
- C20H30Cl2Zr
- Molecular Mass
- 432.59 g/mol
Identifiers
CAS Registry Number
151840-68-5
SMILES
CCCC[c-]1ccc(C)c1.CCCC[c-]1ccc(C)c1.[Cl-].[Cl-].[Zr+4]
InChI Key
LJKJSEVMTCFGSH-UHFFFAOYSA-L
InChI
InChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
Names and Synonyms
- Bis(1-Butyl-3-Methylcyclopentadienyl)Zirconium Dichloride Synonym
- Zirconium, bis[(1,2,3,4,5-η)-1-butyl-3-methyl-2,4-cyclopentadien-1-yl]dichloro- Synonym
- Bis[(1,2,3,4,5-η)-1-butyl-3-methyl-2,4-cyclopentadien-1-yl]dichlorozirconium Synonym
- Bis(1-butyl-3-methylcyclopentadienyl)zirconium dichloride Synonym
- Bis(1-methyl-3-n-butyl cyclopentadienyl)zirconium dichloride Synonym
- Bis(1-methyl-3-butylcyclopentadienyl)zirconium dichloride Synonym
- Bis(1-n-butyl-3-methylcyclopentadienyl)zirconium dichloride Synonym
- HP 100 Synonym
- Bis(1,3-N-butylmethylcyclopentadienyl)zirconium dichloride Synonym
- Bis(1-methyl-3-n-butylcyclopentadienyl)Zr(IV) dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.59 g/mol | CAS Common Chemistry |
| 432.58999999999986 g/mol | RDKit | |
| 442.664 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Zr+4]12345678([Cl-])([CH]9=[CH]4[C-]3(CCCC)[CH]2=C91C)[CH]%10=[CH]8[C-]7(CCCC)[CH]6=C%105C | CAS Common Chemistry |
| InChI | InChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=LJKJSEVMTCFGSH-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Bis(1-butyl-3-methylcyclopentadienyl)zirconium dichloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 0.11854000000000253 | RDKit |
| 0.1185 | RDKit | |
| Molar Refractivity | 90.76800000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 430.07716072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 432.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30Cl2Zr.
