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Molecule
Vanadocene Dichloride
CAS: 12083-48-6 · C10H10Cl2V
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12083-48-6
- Molecular Formula
- C10H10Cl2V
- Molecular Mass
- 252.04 g/mol
Identifiers
CAS Registry Number
12083-48-6
SMILES
[Cl-].[Cl-].[V+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
CFTPQBADCNYKCN-UHFFFAOYSA-L
InChI
InChI=1S/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
Names and Synonyms
- Vanadocene Dichloride Synonym
- Vanadium, dichlorobis(η5-2,4-cyclopentadien-1-yl)- Synonym
- Vanadium, dichlorodi-π-cyclopentadienyl- Synonym
- Vanadium, dichlorodicyclopentadienyl- Synonym
- Dicyclopentadienylvanadium dichloride Synonym
- Dichlorobis(η5-2,4-cyclopentadien-1-yl)vanadium Synonym
- Vanadocene, dichloride Synonym
- Dichlorodi-π-cyclopentadienylvanadium Synonym
- Dicyclopentadienyldichlorovanadium Synonym
- Bis(cyclopentadienyl)vanadium dichloride Synonym
- Dichlorovanadocene Synonym
- Dichlorobis(η-cyclopentadienyl)vanadium Synonym
- Dichlorobis(ε-cyclopentadienyl)vanadium Synonym
- Dicyclopentadienevanadium dichloride Synonym
- Di-π-Cyclopentadienylvanadium dichloride Synonym
- Dichlorobis(cyclopentadienyl)vanadium Synonym
- Dichlorobis(η5-cyclopentadienyl)vanadium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.04 g/mol | CAS Common Chemistry |
| 252.04000000000008 g/mol | RDKit | |
| 260.096 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vanadocene_dichloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-][V+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.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=CFTPQBADCNYKCN-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 250 °C (decomp) | CAS Common Chemistry |
| Name | Dichlorobis(η5-2,4-cyclopentadien-1-yl)vanadium | CAS Common Chemistry |
| Vanadocene 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 | 250.95991518 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 252.04 g/mol. Edit any field — others recompute live.
