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Hafnocene Dichloride
CAS: 12116-66-4 | C10H10Cl2Hf
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12116-66-4
Molecular Formula:
C10H10Cl2Hf
Molecular Mass:
379.59 g/mol
Names and Synonyms:
Hafnocene Dichloride
Hafnium, dichlorobis(η5-2,4-cyclopentadien-1-yl)-
Hafnium, dichlorodi-π-cyclopentadienyl-
Dicyclopentadienylhafnium dichloride
Dichlorobis(η5-2,4-cyclopentadien-1-yl)hafnium
Hafnocene dichloride
Dichlorodicyclopentadienylhafnium
Dichlorodi-π-cyclopentadienylhafnium
Hafnium dicyclopentadiene dichloride
Dichlorobis(η-cyclopentadienyl)hafnium
Dichlorobis(η5-cyclopentadienyl)hafnium
Dichlorobis(cyclopentadienyl)hafnium
Bis(cyclopentadienyl)hafnium dichloride
Dichlorohafnocene
Bis(cyclopentadienyl)hafnium(IV) dichloride
NSC 102788
Identifiers:
SMILES:
[Cl-].[Cl-].[Hf+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI:
InChI=1S/2C5H5.2ClH.Hf/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
Key Properties
Melting Point
230-233 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
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 | |
| 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 |
| Molar Refractivity | 44.07000000000003 | RDKit |
