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Molecule
Molybdenum Hexacarbonyl
CAS: 13939-06-5 · C6MoO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13939-06-5
- Molecular Formula
- C6MoO6
- Molecular Mass
- 264.0 g/mol
Identifiers
CAS Registry Number
13939-06-5
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo]
InChI Key
KMKBZNSIJQWHJA-UHFFFAOYSA-N
InChI
InChI=1S/6CO.Mo/c6*1-2;
Names and Synonyms
- Molybdenum Hexacarbonyl Common Name
- Molybdenum carbonyl (Mo(CO)6), (OC-6-11)- Synonym
- Molybdenum carbonyl (Mo(CO)6) Synonym
- Hexacarbonylmolybdenum Synonym
- Molybdenum hexacarbonyl Synonym
- Molybdenum hexacarbonyl (Mo(CO)6) Synonym
- Hexacarbonylmolybdenum(0) Synonym
- NSC 173702 Synonym
- NSC 215198 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 1.96 g/cm³ | CAS Common Chemistry |
| 1.96 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Molybdenum_hexacarbonyl | CAS Common Chemistry |
| Canonical SMILES | O#C[Mo](C#O)(C#O)(C#O)(C#O)C#O | CAS Common Chemistry |
| InChI | InChI=1S/6CO.Mo/c6*1-2; | CAS Common Chemistry |
| InChI Key | InChIKey=KMKBZNSIJQWHJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C (decomp) | CAS Common Chemistry |
| Name | Molybdenum hexacarbonyl | CAS Common Chemistry |
| Molecular Mass | 264.0 g/mol | RDKit |
| 265.87489592000003 g/mol | RDKit | |
| 266.026 g/mol | chempirical lib | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.4 Ų | RDKit |
| LogP | -0.22755999999999998 | RDKit |
| -0.2276 | RDKit | |
| Molar Refractivity | 23.576999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 264.00 g/mol | CAS Common Chemistry |
| Boiling Point | 155 °C @ 754 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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.
External Resources
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MW = 264.00 g/mol; density = 1.960 g/mL. Edit any field — others recompute live.
