λ2-iron(2+) ion cyclopenta-2,4-dien-1-ide bis(methanidylidyneoxidanium) oxolane tetrafluoroboranuide

• ChemBase ID: 139503
• Molecular Formular: C11H13BF4FeO3
• Molecular Mass: 335.8687328
• Monoisotopic Mass: 336.02432506
• SMILES: [B-](F)(F)(F)F.[C-]#[O+].[C-]#[O+].C1CCOC1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C1CCCO1.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[Fe+2]
• InChI: InChI=1S/C5H5.C4H8O.2CO.BF4.Fe/c2*1-2-4-5-3-1;2*1-2;2-1(3,4)5;/h1-5H;1-4H2;;;;/q-1;;;;-1;+2
• InChIKey: QGGVUGKPZSNWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion cyclopenta-2,4-dien-1-ide bis(methanidylidyneoxidanium) oxolane tetrafluoroboranuide
• IUPAC Traditional name: λ^2-iron(2+) ion bis(carbon monoxide) cyclopentadienide tetrahydrofuran tetrafluoroborate
• Synonyms: Cyclopentadienyldicarbonyl(tetrahydrofuran)iron(II) tetrafluoroborate; 环戊二烯基二羰基(四氢呋喃)铁(II)四氟硼酸

Database IDs

• CAS Number: 63313-71-3
• PubChem SID: 24881737; 162233751
• PubChem CID: 71310255

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.13
• LogD (pH = 7.4): -1.13
• Log P: -1.13
• Molar Refractivity: 6.0052 cm^3
• Polarizability: 3.1085358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H13BF4FeO3

DETAILS

Sigma Aldrich - 598089

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Preparation of β-keto esters via Lewis acid-catalyzed addition of Et diazoacetate to arylaldehydes1
• Iron mediated nitrenoid transfer2
• Lewis acid catalyzed aziridination, cyclopropanation, and insertion reaction with diazo compounds3
• Diels-Alder reaction of dienes with enones4