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Molecule
Hafnocene Dichloride
CAS: 12116-66-4 · C10H10Cl2Hf
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12116-66-4
- Molecular Formula
- C10H10Cl2Hf
- Molecular Mass
- 379.59 g/mol
Identifiers
CAS Registry Number
12116-66-4
SMILES
[Cl-].[Cl-].[Hf+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
CSEGCHWAMVIXSA-UHFFFAOYSA-L
InChI
InChI=1S/2C5H5.2ClH.Hf/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
Names and Synonyms
- Hafnocene Dichloride Synonym
- Hafnium, dichlorobis(η5-2,4-cyclopentadien-1-yl)- Synonym
- Hafnium, dichlorodi-π-cyclopentadienyl- Synonym
- Dicyclopentadienylhafnium dichloride Synonym
- Dichlorobis(η5-2,4-cyclopentadien-1-yl)hafnium Synonym
- Hafnocene dichloride Synonym
- Dichlorodicyclopentadienylhafnium Synonym
- Dichlorodi-π-cyclopentadienylhafnium Synonym
- Hafnium dicyclopentadiene dichloride Synonym
- Dichlorobis(η-cyclopentadienyl)hafnium Synonym
- Dichlorobis(η5-cyclopentadienyl)hafnium Synonym
- Dichlorobis(cyclopentadienyl)hafnium Synonym
- Bis(cyclopentadienyl)hafnium dichloride Synonym
- Dichlorohafnocene Synonym
- Bis(cyclopentadienyl)hafnium(IV) dichloride Synonym
- NSC 102788 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.59 g/mol | CAS Common Chemistry |
| 379.58600000000007 g/mol | RDKit | |
| 379.96250568 g/mol | RDKit | |
| 389.66 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Hf+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.Hf/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=CSEGCHWAMVIXSA-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 230-233 °C | CAS Common Chemistry |
| Name | Hafnocene 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 | 379.586 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 |
|---|
200 ppm
180
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0 ppm
| 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 = 379.59 g/mol. Edit any field — others recompute live.
