iron(3+) ion bis(cyclopenta-2,4-dien-1-ide) hexafluoro-λ5-phosphanuide

• ChemBase ID: 145626
• Molecular Formular: C10H10F6FeP
• Molecular Mass: 330.9955802
• Monoisotopic Mass: 330.97736877
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.F[P-](F)(F)(F)(F)F.[Fe+3]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.F[P-](F)(F)(F)(F)F.[Fe+3]
• InChI: InChI=1S/2C5H5.F6P.Fe/c2*1-2-4-5-3-1;1-7(2,3,4,5)6;/h2*1-5H;;/q3*-1;+3
• InChIKey: KCBDEJRPOSJAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion bis(cyclopenta-2,4-dien-1-ide) hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: iron(3+) ion bis(cyclopentadienide) hexafluorophosphate
• Synonyms: Ferrocenium hexafluorophosphate; 六氟磷酸盐二茂铁

Database IDs

• CAS Number: 11077-24-0
• MDL Number: MFCD00192173
• PubChem SID: 162239831; 24864219
• PubChem CID: 51346271

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)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10F6FeP

DETAILS

Sigma Aldrich - 388297

Packaging
5, 25 g in glass bottle
Application
The ferrocenium cation has been used to prepare catalysts for the asymmetric epoxidation of olefins,1 carbonylations of nitroaromatics,2 and the isomerization of a strained diene.3