dodecakis(methanidylidyneoxidanium) triruthenium

• ChemBase ID: 147959
• Molecular Formular: C12O12Ru3
• Molecular Mass: 639.3312
• Monoisotopic Mass: 641.65202244
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].[Ru]
• Canonical SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Ru].[Ru].[Ru]
• InChI: InChI=1S/12CO.3Ru/c12*1-2
• InChIKey: NQZFAUXPNWSLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecakis(methanidylidyneoxidanium) triruthenium
• IUPAC Traditional name: dodecakis(carbon monoxide) triruthenium
• Synonyms: Ruthenium carbonyl; tri-Ruthenium dodecacarbonyl; Triruthenium dodecacarbonyl; Triruthenium dodecacarbonyl; Dodecacarbonyltriruthenium; 十二羰基合钌; 羰基钌; 十二羰基三钌

Database IDs

• CAS Number: 15243-33-1
• EC Number: 239-287-4
• MDL Number: MFCD00011209
• PubChem SID: 162242140; 24888173; 24854727
• PubChem CID: 6096991

CALCULATED PROPERTIES

• Acid pKa: 15.189176
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.9616656
• LogD (pH = 7.4): -3.9616656
• Log P: -3.9616656
• Molar Refractivity: 26.2298 cm^3
• Polarizability: 2.2798557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Sparingly soluble in hydrocarbons (e.g. hexane, cyclohexane, benzene) and acetone. Solutions undergo some decomposition on strong heating
• Apperance: Crystalline
• Melting Point: ca 150°C dec.

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: UN3466
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 11-20; 20; 23
• Safety Statements: 9-36-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H331; H332
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 99%
• Grade: technical
• Linear Formula: Ru3(CO)12

DETAILS

Sigma Aldrich - 245011

Application
Carbonyl cluster precursor and H-transfer catalyst.1,2 Used in the reductive carbonylation of aromatic nitro compounds to carbamates.2 The phosphine-stabilized carbonyl cluster has been tethered to oxide supports.3 Applied in improved catalysis of the allylic amination of unactivated olefins by nitroarenes.4,5
Catalyst used in a [3+2+1] carbonylative cycloaddition of silylacteylenes and α,β-unsaturated ketones providing good yields of α-pyrones.
General description
Atomic number of base material: 44 Ruthenium
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 84055

Other Notes
Catalyst for the activation of alkynes1,2

REFERENCES

• 1,6-Enynes undergo cyclocondensation with CO under pressure, to give bicyclo[3.3.0]octenones: J. Org. Chem., 62, 3762 (1997):
  
• On heating under pressure with norbornene and CO, alkynes undergo aromatization to give condensed hydroquinones: Organometallics, 17, 766 (1998). For reaction scheme, see 2-Hexyne, B22405.