dichlororuthenium; tris(triphenylphosphane)

• ChemBase ID: 146788
• Molecular Formular: C54H45Cl2P3Ru
• Molecular Mass: 958.832383
• Monoisotopic Mass: 958.11546569
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
• InChI: InChI=1S/3C18H15P.2ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h3*1-15H;2*1H;/q;;;;;+2/p-2
• InChIKey: WIWBLJMBLGWSIN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichlororuthenium; tris(triphenylphosphane)
• IUPAC Traditional name: dichlororuthenium; tris(triphenylphosphine)
• Synonyms: Tris(triphenylphosphine)dichlororuthenium; Dichlorotris(triphenylphosphine)ruthenium(II); Ruthenium(II)-tris(triphenylphosphine) dichloride; Tris(triphenylphosphine)ruthenium(II) dichloride; 三(三苯基膦)氯化钌(II); 三苯基膦氯化钌; 三(三苯基膦)二氯化钌(II)

Database IDs

• CAS Number: 15529-49-4
• EC Number: 239-569-7
• MDL Number: MFCD00013077
• Beilstein Number: 4935939
• PubChem SID: 24853394; 162240980
• PubChem CID: 11007548

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

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• 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

• Purity: 97%
• Linear Formula: [(C6H5)3P]3RuCl2

DETAILS

Sigma Aldrich - 223662

Application

• Catalyst employed in a synthesis of furans from allenyl sulfides.1
• C-H Activation Catalyst in a Ruthenium/Lewis Acid System2
Packaging
1, 5, 25 g in glass bottle