[(diphenylphosphanyl)methyl]diphenylphosphane; chlororutheniumylium; cyclopenta-2,4-dien-1-ide

• ChemBase ID: 143220
• Molecular Formular: C30H27ClP2Ru
• Molecular Mass: 586.005902
• Monoisotopic Mass: 586.0320008
• SMILES: c1ccc(cc1)P(CP(c1ccccc1)c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.Cl[Ru+]
• Canonical SMILES: [CH-]1C=CC=C1.c1ccc(cc1)P(c1ccccc1)CP(c1ccccc1)c1ccccc1.Cl[Ru+]
• InChI: InChI=1S/C25H22P2.C5H5.ClH.Ru/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-2-4-5-3-1;;/h1-20H,21H2;1-5H;1H;/q;-1;;+2/p-1
• InChIKey: BCWUZODDNYQZRM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(diphenylphosphanyl)methyl]diphenylphosphane; chlororutheniumylium; cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: [(diphenylphosphanyl)methyl]diphenylphosphane; chlororutheniumylium; cyclopentadienide
• Synonyms: Chloro(cyclopentadienyl)[bis(diphenylphosphino)methane]ruthenium(II); 氯代(环戊二烯基)[双(二苯基膦)甲烷]钌(II)

Database IDs

• CAS Number: 71397-33-6
• MDL Number: MFCD07782002
• PubChem SID: 162237441
• PubChem CID: 71310902

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2909
• LogD (pH = 7.4): 7.2909
• Log P: 7.2909
• Molar Refractivity: 116.6195 cm^3
• Polarizability: 46.516495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-196 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C30H27ClP2Ru

DETAILS

Sigma Aldrich - 714941

Packaging
250 mg in glass bottle
Application
Catalyst for:
• Anti-Markovnikov hydration1
• β-alkylation with primary alcohols2
• Cyclization of terminal alkynals to cycloalkenes3
• Electrochemical oxidation of methanol4
• Hydration of 1-alkynes5
• Isomerization of allylic alcohols6