λ1-ruthenium(1+) ion 1,2,3,4,5-pentamethylcyclopenta-1,3-diene tris(acetonitrile) hexafluoro-λ5-phosphanuide

• ChemBase ID: 144603
• Molecular Formular: C16H25F6N3PRu
• Molecular Mass: 505.4239802
• Monoisotopic Mass: 506.07337777
• SMILES: CC#N.CC#N.CC#N.CC1C(=C(C(=C1C)C)C)C.F[P-](F)(F)(F)(F)F.[Ru+]
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CC1C(=C(C(=C1C)C)C)C.CC#N.CC#N.CC#N.[Ru+]
• InChI: InChI=1S/C10H16.3C2H3N.F6P.Ru/c1-6-7(2)9(4)10(5)8(6)3;3*1-2-3;1-7(2,3,4,5)6;/h6H,1-5H3;3*1H3;;/q;;;;-1;+1
• InChIKey: IYEMDYLFXFMECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-ruthenium(1+) ion 1,2,3,4,5-pentamethylcyclopenta-1,3-diene tris(acetonitrile) hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: λ^1-ruthenium(1+) ion tris(acetonitrile) pentamethylcyclopentadiene hexafluorophosphate
• Synonyms: [RuCp*(MeCN)3]PF6; Pentamethylcyclopentadienyltris (acetonitrile)ruthenium(II) hexafluorophosphate; 五甲基环戊二烯基三(乙腈)六氟磷酸钌(II)

Database IDs

• CAS Number: 99604-67-8
• MDL Number: MFCD08457650
• PubChem SID: 162238815; 24884913
• PubChem CID: 15807541

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 2.7594643
• Molar Refractivity: 46.9148 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C16H24N3PRuF6

DETAILS

Sigma Aldrich - 667412

Application
A versatile catalyst for hydrosilylation of alkynes providing α-vinylsilanes.1,2
Reagent use as catalyst precursors for carbon-carbon or carbon-heteroatom bond forming reactions.
Hydrosilylation Catalysts
Packaging
250 mg in glass bottle