Molybdenum hexacarbonyl CAS#: 13939-06-5; 凯望编码 (ChemWhat Code): 36589

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Molybdenum hexacarbonyl
IUPAC Namearbon monoxide;molybdenum 
分子结构structure of Molybdenum hexacarbonyl CAS13939-06-5
CAS编号 13939-06-5
EINECS Number237-713-3
MDL NumberMFCD00003466
别名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
分子式C6MoO6 
分子量264.01
InChIInChI=1S/6CO.Mo/c6*1-2
InChI KeyKMKBZNSIJQWHJA-UHFFFAOYSA-N 
Isomeric SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo]
Patent Information
Patent IDTitlePublication Date
US2012/40984THIADIAZOLE AND OXADIAZOLE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF2012

Physical Data

AppearanceWhite powder

Spectra

No data available

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Molybdenum hexacarbonyl CAS13939-06-5

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)skull
SignalDanger
GHS Hazard StatementsH300 (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 CodesP260, 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 Life2 years
Market Price
Druglikeness
Lipinski rules component
分子量264.002
logP
HBA6
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)0
Matching Veber Rules2
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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