chloro(hydrido)ruthenium; toluene; tris(triphenylphosphane)

• ChemBase ID: 140033
• Molecular Formular: C61H53ClP3Ru
• Molecular Mass: 1015.517803
• Monoisotopic Mass: 1015.20921327
• SMILES: Cc1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ru]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cc1ccccc1.Cl[Ru]
• InChI: InChI=1S/3C18H15P.C7H8.ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;/h3*1-15H;2-6H,1H3;1H;/q;;;;;+1/p-1
• InChIKey: BAYUZOYBNLLPAJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(hydrido)ruthenium; toluene; tris(triphenylphosphane)
• IUPAC Traditional name: chloro(hydrido)ruthenium; toluene; tris(triphenylphosphine)
• Synonyms: Chlorohydridotris(triphenylphosphine) ruthenium(II) toluene adduct; 氯代氢三(三苯基膦)钌(II)甲苯加合物

Database IDs

• CAS Number: 217661-36-4
• PubChem SID: 162234278; 24884895
• PubChem CID: 71310369

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

• Flash Point: >113 °C; >235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: HRuCl · 3(P(C6H5)3) ·C6H5CH3

DETAILS

Sigma Aldrich - 667226

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for synthesis of:
• Dithiolate-bridged ruthenium-rhodium heterobimetallic dihydride complex1
• Amido / phosphine pincer hydrides of ruthenium2