chlororutheniumylium; pentamethylcyclopenta-2,4-dien-1-ide; bis(triphenylphosphane)

• ChemBase ID: 140602
• Molecular Formular: C46H45ClP2Ru
• Molecular Mass: 796.320022
• Monoisotopic Mass: 796.17285138
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ru+].CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.C[C-]1C(=C(C(=C1C)C)C)C.[Ru+]Cl
• InChI: InChI=1S/2C18H15P.C10H15.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;1-6-7(2)9(4)10(5)8(6)3;;/h2*1-15H;1-5H3;1H;/q;;-1;;+2/p-1
• InChIKey: AHWRJPOOFGXEKF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlororutheniumylium; pentamethylcyclopenta-2,4-dien-1-ide; bis(triphenylphosphane)
• IUPAC Traditional name: chlororutheniumylium; pentamethylcyclopenta-2,4-dien-1-ide; bis(triphenylphosphine)
• Synonyms: Pentamethylcyclopentadienylbis(triphenylphosphine)ruthenium(II) chloride; RuClCp*(PPh3)2; Chloro(pentamethylcyclopentadienyl)bis(triphenylphosphine)ruthenium(II); Cp*RuCl(PPh3)2; Chloro(pentamethylcyclopentadienyl)bis(triphenylphosphine)ruthenium(II); Pentamethylcyclopentadienylbis(triphenylphosphine)ruthenium(II) chloride; 氯(五甲基环戊二烯基)双(三苯基膦)合钌(II); 五甲基环戊二烯基双(三苯基膦)氯化钌(II)

Database IDs

• CAS Number: 92361-49-4
• MDL Number: MFCD09038426
• PubChem SID: 162234844; 24885155
• PubChem CID: 71310463

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

Physical Property

• Apperance: Crystalline solid
• Melting Point: 128 °C (D); 128°C dec.

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Storage Temperature: 2-8°C

Product Information

• Purity: Ru 12.7%
• Linear Formula: [(C10H15)Ru(P((C6H5)3))2Cl]

DETAILS

Sigma Aldrich - 673293

Application
Catalyst employed in the cycloaddtion of azides with acetylenes giving exclusively the 1,5-disubstitutedtriazoles in contrast to the 1,4-regiochemistry commonly observed with copper catalysis. Ruthenium catalysis also enables the use of internal acetylenes in these "click cycloaddtions".1
Versatile catalyst for living radical polymerization
Packaging
1 g in glass bottle
250 mg in glass bottle