λ2-ruthenium(2+) ion tris(acetonitrile) cyclopenta-2,4-dien-1-ide hexafluoro-λ5-phosphanuide

• ChemBase ID: 141507
• Molecular Formular: C11H14F6N3PRu
• Molecular Mass: 434.2831402
• Monoisotopic Mass: 434.98730241
• SMILES: CC#N.CC#N.CC#N.C1=C[CH-]C=C1.F[P-](F)(F)(F)(F)F.[Ru+2]
• Canonical SMILES: [CH-]1C=CC=C1.F[P-](F)(F)(F)(F)F.CC#N.CC#N.CC#N.[Ru+2]
• InChI: InChI=1S/C5H5.3C2H3N.F6P.Ru/c1-2-4-5-3-1;3*1-2-3;1-7(2,3,4,5)6;/h1-5H;3*1H3;;/q-1;;;;-1;+2
• InChIKey: MWTHSHMABYJQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-ruthenium(2+) ion tris(acetonitrile) cyclopenta-2,4-dien-1-ide hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: λ^2-ruthenium(2+) ion tris(acetonitrile) cyclopentadienide hexafluorophosphate
• Synonyms: (Cyclopentadienyltris(acetonitrile)ruthenium hexafluorophosphate; Tris(acetonitrile)cyclopentadienylruthenium hexafluorophosphate; Tris(acetonitrile)cyclopentadienylruthenium(II) hexafluorophosphate; 三(乙腈基)环戊二烯基钌六氟磷酸; 三(乙腈基)环戊二烯六氟磷酸钌

Database IDs

• CAS Number: 80049-61-2
• MDL Number: MFCD02684569
• PubChem SID: 162235741
• PubChem CID: 71310643

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.95856845
• LogD (pH = 7.4): 0.95856845
• Log P: 2.029
• Molar Refractivity: 14.2078 cm^3
• Polarizability: 5.0260315 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

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

• Linear Formula: [(C5H5)Ru(CH3CN)3]PF6

DETAILS

Sigma Aldrich - 673307

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Regioselective and stereoselective dehydrative allylation of nucleophiles1
• O-H Insertion and condensation reactions2
• Hydrosilylation3,4
• Decarboxylative allylic etherification5
• Claisen rearrangement of unactivated allyl vinyl ethers6