iron(3+) ion bis(cyclopenta-2,4-dien-1-ide) tetrafluoroboranuide

• ChemBase ID: 148832
• Molecular Formular: C10H10BF4Fe
• Molecular Mass: 272.8360128
• Monoisotopic Mass: 273.0161061
• SMILES: [B-](F)(F)(F)F.C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+3]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.F[B-](F)(F)F.[Fe+3]
• InChI: InChI=1S/2C5H5.BF4.Fe/c2*1-2-4-5-3-1;2-1(3,4)5;/h2*1-5H;;/q3*-1;+3
• InChIKey: HOUMJOPJFCQTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion bis(cyclopenta-2,4-dien-1-ide) tetrafluoroboranuide
• IUPAC Traditional name: iron(3+) ion bis(cyclopentadienide) tetrafluoroborate
• Synonyms: Bis(cyclopentadienyl)iron tetrafluoroborate; Dicyclopentadienyliron fluoborate; Dicyclopentadienyliron tetrafluoroborate; Ferrocenium tetrafluoroborate; 二茂铁四氟硼酸盐

Database IDs

• CAS Number: 1282-37-7
• MDL Number: MFCD00192174
• PubChem SID: 162243006; 24871823
• PubChem CID: 71311365

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: 178 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C10H10BF4Fe

DETAILS

Sigma Aldrich - 482358

Packaging
5 g in glass bottle