iron(3+) ion 9H-fluoren-9-ide cyclopenta-2,4-dien-1-ide hexafluoro-λ5-phosphanuide

• ChemBase ID: 145818
• Molecular Formular: C18H14F6FeP
• Molecular Mass: 431.1129402
• Monoisotopic Mass: 431.0086689
• SMILES: c1cc2[CH-]c3ccccc3c2cc1.C1=C[CH-]C=C1.F[P-](F)(F)(F)(F)F.[Fe+3]
• Canonical SMILES: [CH-]1C=CC=C1.c1ccc2c(c1)[CH-]c1c2cccc1.F[P-](F)(F)(F)(F)F.[Fe+3]
• InChI: InChI=1S/C13H9.C5H5.F6P.Fe/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-9H;1-5H;;/q3*-1;+3
• InChIKey: QTRONKZASQYIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion 9H-fluoren-9-ide cyclopenta-2,4-dien-1-ide hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: iron(3+) ion 9H-fluoren-9-ide cyclopentadienide hexafluorophosphate
• Synonyms: Cyclopentadienyl(fluorene)iron(II) hexafluorophosphate; 环戊二烯基(芴)铁(II)六氟磷酸

Database IDs

• CAS Number: 38959-35-2
• MDL Number: MFCD02093623
• PubChem SID: 162240020
• PubChem CID: 71311189

CALCULATED PROPERTIES

• Acid pKa: 17.789726
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7390194
• LogD (pH = 7.4): 3.7390194
• Log P: 4.2524
• Molar Refractivity: 54.6154 cm^3
• Polarizability: 24.140789 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C18H15F6FeP

DETAILS

Sigma Aldrich - 484199

Packaging
1 g in glass bottle
Application

• Catalytic photoinitiator for radical and cationic photochemical polymerization1Reactant for:
• Solid-state synthesis of carbon nanostructures2
• Synthesis of fulvalene-bridged bimetallic compounds based on Pauson-Khand chemistry3