2H-inden-2-ide; chlororutheniumylium; bis(triphenylphosphane)

• ChemBase ID: 140762
• Molecular Formular: C45H37ClP2Ru
• Molecular Mass: 776.245802
• Monoisotopic Mass: 776.11025112
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1cc2=C[CH-]C=c2cc1.Cl[Ru+]
• Canonical SMILES: [CH-]1C=c2c(=C1)cccc2.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Ru+]Cl
• InChI: InChI=1S/2C18H15P.C9H7.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-9-7-3-6-8(9)4-1;;/h2*1-15H;1-7H;1H;/q;;-1;;+2/p-1
• InChIKey: YDWKDVVMEDYMIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-inden-2-ide; chlororutheniumylium; bis(triphenylphosphane)
• IUPAC Traditional name: 2H-inden-2-ide; chlororutheniumylium; bis(triphenylphosphine)
• Synonyms: Chloro(indenyl)bis(triphenylphosphine)ruthenium(II); 氯化(茚基)双(三苯基膦)钌(II)

Database IDs

• CAS Number: 99897-61-7
• MDL Number: MFCD01073793
• PubChem SID: 162235002; 24884897
• PubChem CID: 71310520

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281

Product Information

• Impurities: ≤1 molar equivalent dichloromethane/acetone, may contain
• Linear Formula: C9H7 · RuCl · 2(C18H15P)

DETAILS

Sigma Aldrich - 667242

Application
Catalyst for olefination of carbonyl compounds.7 Catalyst precursor for living radical polymerization.8 Catalyst for redox isomerization of propargylic alcohols.9
Catalyst for:
• Single-chain folding of polymers1
• Domino redox bicycloisomerization2
• Selective radical addition with a designed heterobifunctional halide3
• Tandem living radical polymerization via in situ monomer transformation with alcohols4
• Atom-economical synthesis of nitrogen heterocycles5Reactant for the synthesis of chiral-at-metal ruthenium allenylidene complexes6
Packaging
1, 5 g in glass bottle