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Molecule
Tricarbonyl(Η5-Cyclopentadienyl)Manganese
CAS: 12079-65-1 · C8H5MnO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12079-65-1
- Molecular Formula
- C8H5MnO3
- Molecular Mass
- 204.06 g/mol
Identifiers
CAS Registry Number
12079-65-1
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+].c1cc[cH-]c1
InChI Key
OWUDJNGZBGIAFN-UHFFFAOYSA-N
InChI
InChI=1S/C5H5.3CO.Mn/c1-2-4-5-3-1;3*1-2;/h1-5H;;;;/q-1;;;;+1
Names and Synonyms
- Tricarbonyl(Η5-Cyclopentadienyl)Manganese Synonym
- Manganese, tricarbonyl(η5-2,4-cyclopentadien-1-yl)- Synonym
- Manganese, tricarbonyl-π-cyclopentadienyl- Synonym
- Cyclopentadienylmanganese tricarbonyl Synonym
- Tricarbonyl(η5-2,4-cyclopentadien-1-yl)manganese Synonym
- Cyclopentadienyltricarbonylmanganese Synonym
- Cymantrene Synonym
- Tricarbonyl-π-cyclopentadienylmanganese Synonym
- π-Cyclopentadienylmanganese tricarbonyl Synonym
- Manganese cyclopentadienyltricarbonyl Synonym
- Tricarbonylcyclopentadienylmanganese Synonym
- Tricarbonyl(η5-cyclopentadienyl)manganese Synonym
- Cyclopentadienyl-π-tricarbonylmanganese Synonym
- η5-Cyclopentadienylmanganese tricarbonyl Synonym
- Cyclopentadiene tricarbonyl manganese Synonym
- CpMn(CO)3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.06 g/mol | CAS Common Chemistry |
| 204.06300000000005 g/mol | RDKit | |
| 204.063 g/mol | RDKit | |
| 208.095 g/mol | chempirical lib | |
| Canonical SMILES | O#C[Mn+]1234(C#O)(C#O)[CH]=5[CH]4=[CH]3[CH-]2[CH]51 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5.3CO.Mn/c1-2-4-5-3-1;3*1-2;/h1-5H;;;;/q-1;;;;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=OWUDJNGZBGIAFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | Tricarbonyl(η5-cyclopentadienyl)manganese | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.699999999999996 Ų | RDKit |
| 59.7 Ų | RDKit | |
| LogP | 1.29047 | RDKit |
| 1.2905 | RDKit | |
| Molar Refractivity | 33.8235 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 203.96191412 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 204.06 g/mol. Edit any field — others recompute live.
