Molybdenum hexacarbonyl CAS#: 13939-06-5; ChemWhat Code: 36589
Identification
| Product Name | Molybdenum hexacarbonyl |
| IUPAC Name | arbon monoxide;molybdenum |
| Molecular Structure |  |
| CAS Registry Number | 13939-06-5 |
| EINECS Number | 237-713-3 |
| MDL Number | MFCD00003466 |
| Synonyms | 3-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-pyridylamine;Amino-3 pyridine;m-Aminopyridine;MS/MS-1064463;Pyridin-3-ylamine;Pyridine, 3-amino-;β-Aminopyridine 462-08-8Molybdenumhexacarbonyl 13939-06-5 carbon monoxide;molybdenum STR06546 AKOS037655893 hexakis(methanidylidyneoxidanium) molybdenum FT-0689151 D958603-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-pyridylamine;Amino-3 pyridine;m-Aminopyridine;MS/MS-1064463;Pyridin-3-ylamine;Pyridine, 3-amino-;β-Aminopyridine 462-08-8 |
| Molecular Formula | C6MoO6 |
| Molecular Weight | 264.01 |
| InChI | InChI=1S/6CO.Mo/c6*1-2 |
| InChI Key | KMKBZNSIJQWHJA-UHFFFAOYSA-N |
| Isomeric SMILES | [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2012/40984 | THIADIAZOLE AND OXADIAZOLE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF | 2012 |
Physical Data
| Appearance | White powder |
Spectra
No data available
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Molybdenum hexacarbonyl CAS13939-06-5
| With water; sodium carbonate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate In 1,2-dimethoxyethane at 120℃; for 1h; Microwave irradiation; Experimental Procedure Example 674-[[1-[[3-(1,1-dimethylethyl)phenyl]sulfonyl]-5-trifluoromethyl-1H-indol-2-yl]methyl]-3-fluorobenzoic acidA mixture of 136 mg (0.24 mM) of 2-[(4-bromo-2-fluorophenyl)methyl]-1-[[3-(1,1-dimethylethyl)phenyl]sulfonyl]-5-trifluoromethyl-1H-indole (preparation XXIII), 5.37 mg (0.02 mM) of palladium acetate, 6.94 mg (0.02 mM) of triterbutylphosphonium tetrafluoroborate, 94.75 mg (0.36 mM) of molybdenum hexacarbonyl, 38.04 mg (0.36 mM) of sodium carbonate in 1.63 mL of DME and 0.54 mL of water was heated for 1 hour at 120° C. in microwave equipment. The reaction mixture was filtered on paper and the filtrate was evaporated. The residue obtained was purified by preparative liquid chromatography, eluting with H2O/CH3CN/0.1% TFA mixture. The fractions containing the expected product were combined and concentrated to dryness under reduced pressure to give 101 mg of 4-[[1-[[3-(1,1-dimethylethyl)phenyl]sulfonyl]-5-trifluoro methyl-1H-indol-2-yl]methyl]-3-fluorobenzoic acid as a white solid (yield=79%). M.p.=177° C. | 79% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Danger |
| GHS Hazard Statements | H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (94.29%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] |
| Precautionary Statement Codes | P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 264.002 |
| logP | |
| HBA | 6 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Molybdenum hexacarbonyl CAS#: 13939-06-5 Molybdenum hexacarbonyl is a coordination compound formed by the transition metal molybdenum and carbon monoxide ligands. And It is a white powder, volatile, and stable in air. It is used as a catalyst, a raw material for molybdenum deposition by thermal decomposition, and an intermediate in organic synthesis. |
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