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Molecule
Methylcyclopentadienyl Manganese Tricarbonyl
CAS: 12108-13-3 · C9H7MnO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12108-13-3
- Molecular Formula
- C9H7MnO3
- Molecular Mass
- 218.09 g/mol
Identifiers
CAS Registry Number
12108-13-3
SMILES
Cc1ccc[cH-]1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
InChI Key
KPKMQYCSOVZNMI-UHFFFAOYSA-N
InChI
InChI=1S/C6H7.3CO.Mn/c1-6-4-2-3-5-6;3*1-2;/h2-5H,1H3;;;;/q-1;;;;+1
Names and Synonyms
- Methylcyclopentadienyl Manganese Tricarbonyl Synonym
- Manganese, tricarbonyl[(1,2,3,4,5-η)-1-methyl-2,4-cyclopentadien-1-yl]- Synonym
- Manganese, tricarbonyl(methyl-π-cyclopentadienyl)- Synonym
- Manganese, tricarbonyl(methylcyclopentadienyl)- Synonym
- Methylcyclopentadienylmanganese tricarbonyl Synonym
- Tricarbonyl[(1,2,3,4,5-η)-1-methyl-2,4-cyclopentadien-1-yl]manganese Synonym
- π-Methylcyclopentadienylmanganese tricarbonyl Synonym
- Tricarbonyl(methylcyclopentadienyl)manganese Synonym
- Tricarbonyl(2-methylcyclopentadienyl)manganese Synonym
- (Methylcyclopentadienyl)tricarbonylmanganese Synonym
- 2-Methylcyclopentadienylmanganese tricarbonyl Synonym
- Methylcymantrene Synonym
- Tricarbonyl(methyl-π-cyclopentadienyl)manganese Synonym
- MMT Synonym
- Tricarbonyl(η5-methylcyclopentadienyl)manganese Synonym
- Tricarbonyl(η5-methylcyclopentadienyl)manganese(I) Synonym
- Ethyl MMT Synonym
- Hitec 3000 Synonym
- NSC 22316 Synonym
- Hitec 3062 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.09 g/mol | CAS Common Chemistry |
| 218.08999999999997 g/mol | RDKit | |
| 221.114 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.39 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylcyclopentadienyl_manganese_tricarbonyl | CAS Common Chemistry |
| Boiling Point | 233 °C | CAS Common Chemistry |
| Canonical SMILES | O#C[Mn+]1234(C#O)(C#O)[CH]=5[CH]4=[CH]3[C-]2(C)[CH]51 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7.3CO.Mn/c1-6-4-2-3-5-6;3*1-2;/h2-5H,1H3;;;;/q-1;;;;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPKMQYCSOVZNMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2.2 °C | CAS Common Chemistry |
| Name | Methylcyclopentadienylmanganese tricarbonyl | CAS Common Chemistry |
| Methylcyclopentadienyl manganese tricarbonyl | 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 | 1 | RDKit |
| Topological Polar Surface Area | 59.699999999999996 Ų | RDKit |
| 59.7 Ų | RDKit | |
| LogP | 1.59889 | RDKit |
| 1.5989 | RDKit | |
| Molar Refractivity | 38.560500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 217.977564184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 218.09 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
