λ2-ruthenium(2+) ion 1-methyl-4-(propan-2-yl)benzene cyclopenta-2,4-dien-1-ide hexafluoro-λ5-phosphanuide

• ChemBase ID: 141185
• Molecular Formular: C15H19F6PRu
• Molecular Mass: 445.3455402
• Monoisotopic Mass: 446.01720556
• SMILES: Cc1ccc(cc1)C(C)C.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.Cc1ccc(cc1)C(C)C.[Ru+2]
• InChI: InChI=1S/C10H14.C5H5.F6P.Ru/c1-8(2)10-6-4-9(3)5-7-10;1-2-4-5-3-1;1-7(2,3,4,5)6;/h4-8H,1-3H3;1-5H;;/q;2*-1;+2
• InChIKey: XNXXUUTVNMJHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-ruthenium(2+) ion 1-methyl-4-(propan-2-yl)benzene cyclopenta-2,4-dien-1-ide hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: λ^2-ruthenium(2+) ion cyclopentadienide cymene hexafluorophosphate
• Synonyms: (η5-2,4-Cyclopentadien-1-yl)[(1,2,3,4,5,6-η)-1-methyl-4-(1-methylethyl)benzene]-ruthenium hexafluorophosphate; Cyclopentadienyl(p-cymene)ruthenium(II) hexafluorophosphate; (η5-2,4-环戊二烯-1-基)[(1,2,3,4,5,6-η)-1-甲基-4-(1-甲基乙基)苯]-钌六氟磷酸盐; 环戊二烯基(对甲异丙苯)钌(II)六氟磷酸

Database IDs

• CAS Number: 147831-75-2
• PubChem SID: 162235420
• PubChem CID: 71310579

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7316763
• LogD (pH = 7.4): 3.7316763
• Log P: 3.7316763
• Molar Refractivity: 45.29 cm^3
• Polarizability: 17.61825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-84 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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

Product Information

• Linear Formula: C15H19Ru · PF6

DETAILS

Sigma Aldrich - 701777

Packaging
100, 500 mg in glass bottle
Application
Reactant for:
• Synthesis of ruthenocenium complexes1
• Intercalation reactions2