methanidylidyneoxidanium methanol bis(triphenylphosphane) [(trifluoroacetyl)oxy]ruthenio 2,2,2-trifluoroacetate

• ChemBase ID: 141184
• Molecular Formular: C42H34F6O6P2Ru
• Molecular Mass: 911.7237012
• Monoisotopic Mass: 912.07783039
• SMILES: CO.[C-]#[O+].c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.C(=O)(C(F)(F)F)O[Ru]OC(=O)C(F)(F)F
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.O=C(C(F)(F)F)O[Ru]OC(=O)C(F)(F)F.OC.[O+]#[C-]
• InChI: InChI=1S/2C18H15P.2C2HF3O2.CH4O.CO.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*3-2(4,5)1(6)7;2*1-2;/h2*1-15H;2*(H,6,7);2H,1H3;;/q;;;;;;+2/p-2
• InChIKey: GQNGUAPNKNMOTM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: methanidylidyneoxidanium methanol bis(triphenylphosphane) [(trifluoroacetyl)oxy]ruthenio 2,2,2-trifluoroacetate
• IUPAC Traditional name: carbon monoxide methanol bis(triphenylphosphine) [(trifluoroacetyl)oxy]ruthenio 2,2,2-trifluoroacetate
• Synonyms: Carbonylbis(trifluoroacetato)bis(triphenylphosphine)ruthenium; Bis(trifluoroacetato)carbonylbis(triphenylphosphine)ruthenium(II) methanol adduct; 双(三氟乙酸)双(三苯基膦)羰基钌; 双(三氟乙酸)羰基双(三苯基膦)钌(II)甲醇加合物

Database IDs

• MDL Number: MFCD06658132
• PubChem SID: 162235419
• PubChem CID: 71310578

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 236-237 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C41H30F6O5P2Ru

DETAILS

Sigma Aldrich - 701785

Application
Catalyst used in the hydroacylation of 2-butyne.1Vinylation of alcohols or aldehydes.2
Packaging
100, 500 mg in glass bottle