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Molecule
(Cyclopentadienyl)Zirconium Trichloride
CAS: 34767-44-7 · C5H5Cl3Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34767-44-7
- Molecular Formula
- C5H5Cl3Zr
- Molecular Mass
- 262.68 g/mol
Identifiers
CAS Registry Number
34767-44-7
SMILES
[Cl-].[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChI Key
BMTKGBCFRKGOOZ-UHFFFAOYSA-K
InChI
InChI=1S/C5H5.3ClH.Zr/c1-2-4-5-3-1;;;;/h1-5H;3*1H;/q-1;;;;+4/p-3
Names and Synonyms
- (Cyclopentadienyl)Zirconium Trichloride Synonym
- Zirconium, trichloro(η5-2,4-cyclopentadien-1-yl)- Synonym
- Zirconium, trichloro-π-cyclopentadienyl- Synonym
- Zirconium, trichlorocyclopentadienyl- Synonym
- Cyclopentadienylzirconium trichloride Synonym
- Trichloro(η5-2,4-cyclopentadien-1-yl)zirconium Synonym
- Trichloro(cyclopentadienyl)zirconium Synonym
- Trichloro(η5-cyclopentadienyl)zirconium Synonym
- η5-Cyclopentadienylzirconium trichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.68 g/mol | CAS Common Chemistry |
| 262.67800000000005 g/mol | RDKit | |
| 262.678 g/mol | RDKit | |
| 271.741 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/(Cyclopentadienyl)zirconium_trichloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Zr+4]1234([Cl-])([Cl-])[CH]=5[CH]4=[CH]3[CH-]2[CH]51 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5.3ClH.Zr/c1-2-4-5-3-1;;;;/h1-5H;3*1H;/q-1;;;;+4/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMTKGBCFRKGOOZ-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Trichloro(η5-2,4-cyclopentadien-1-yl)zirconium | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -7.585000000000003 | RDKit |
| -7.585 | RDKit | |
| Molar Refractivity | 22.034999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.85038760000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 262.68 g/mol. Edit any field — others recompute live.
