methanidylidyneoxidanium tris(triphenylphosphane) λ2-ruthenium

• ChemBase ID: 150303
• Molecular Formular: C55H45OP3Ru
• Molecular Mass: 915.936483
• Monoisotopic Mass: 916.17267495
• SMILES: [C-]#[O+].c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Ru]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O+]#[C-].[Ru]
• InChI: InChI=1S/3C18H15P.CO.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;/h3*1-15H
• InChIKey: DVUMGLXLEQSMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanidylidyneoxidanium tris(triphenylphosphane) λ^2-ruthenium
• IUPAC Traditional name: carbon monoxide tris(triphenylphosphine) λ^2-ruthenium
• Synonyms: Dihydridocarbonyltris(triphenylphosphine)ruthenium; Carbonyldihydridotris(triphenylphosphine)ruthenium(II); 羰酰二氢三(三苯基膦)钌(II)

Database IDs

• CAS Number: 25360-32-1
• PubChem SID: 162244464; 24860277
• PubChem CID: 10170051

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: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 161-163 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [(C6H5)3P]3Ru(CO)H2

DETAILS

Sigma Aldrich - 335002

Packaging
1 g in glass bottle
Application

• Catalyst for conversion of 1,4-alkynediols into pyrroles1
• Catalyst for oxidation of primary alcohols to methyl esters2
• Catalyst for rearrangement of oximes to amides3
• Catalyst for C-C coupling via directed C-H activation4,5
• Catalyst for enyne cyclization6