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Molecule
Cobaltocene
CAS: 1277-43-6 · C10H10Co
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1277-43-6
- Molecular Formula
- C10H10Co
- Molecular Mass
- 189.12 g/mol
Identifiers
CAS Registry Number
1277-43-6
SMILES
[Co+2].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
ILZSSCVGGYJLOG-UHFFFAOYSA-N
InChI
InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
Names and Synonyms
- Cobaltocene Synonym
- Cobaltocene Synonym
- Cobalt, di-π-cyclopentadienyl- Synonym
- Cobalt, dicyclopentadienyl- Synonym
- Cobalt, bis(η5-2,4-cyclopentadien-1-yl)- Synonym
- Dicyclopentadienylcobalt Synonym
- Bis(cyclopentadienyl)cobalt Synonym
- Bis(η-cyclopentadienyl)cobalt Synonym
- Bis(cyclopentadienyl)cobalt(II) Synonym
- Bis(η5-cyclopentadienyl)cobalt Synonym
- NSC 62690 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.12 g/mol | CAS Common Chemistry |
| 189.123 g/mol | RDKit | |
| 195.171 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cobaltocene | CAS Common Chemistry |
| Canonical SMILES | [CH]=12[CH]3=[CH]4[CH-]5[CH]1[Co+2]23678945[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=ILZSSCVGGYJLOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | Cobaltocene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8085000000000013 | RDKit |
| 2.8085 | RDKit | |
| 2.96 | chempirical lib | |
| Molar Refractivity | 44.07000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.01144532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 189.12 g/mol. Edit any field — others recompute live.
