λ2-iron(2+) ion benzene cyclopenta-2,4-dien-1-ide hexafluoro-λ5-phosphanuide

• ChemBase ID: 139510
• Molecular Formular: C11H11F6FeP
• Molecular Mass: 344.0142202
• Monoisotopic Mass: 343.9851938
• SMILES: C1=C[CH-]C=C1.c1ccccc1.F[P-](F)(F)(F)(F)F.[Fe+2]
• Canonical SMILES: c1ccccc1.[CH-]1C=CC=C1.F[P-](F)(F)(F)(F)F.[Fe+2]
• InChI: InChI=1S/C6H6.C5H5.F6P.Fe/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-6H;1-5H;;/q;2*-1;+2
• InChIKey: INUZSRWRIYJJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion benzene cyclopenta-2,4-dien-1-ide hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: λ^2-iron(2+) ion benzene cyclopentadienide hexafluorophosphate
• Synonyms: Benzenecyclopentadienyliron(II) hexafluorophosphate; 苯并环戊基六氟磷酸铁(II)

Database IDs

• CAS Number: 12176-31-7
• MDL Number: MFCD05664319
• PubChem SID: 24881498; 162233758
• PubChem CID: 71310256

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

Physical Property

• Apperance: solid
• Melting Point: 268 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Empirical Formula (Hill Notation): C11H11F6FeP

DETAILS

Sigma Aldrich - 594334

Application
Catalyst for:
• Nitroxide-mediated photochemical-living radical polymerization reactions1
• Assembly of complex photonic crystals2
• Preparation of cyclopentadien-iron-biphenyl hexafluorophosphate ([Cp-Fe-biphenyl]+PF6-) for cationic photopolymerization of epoxy systems3Reactant for:
• LIgand exchange reactions4
• Solid-state synthesis of carbon nanostructures5