1,3-diferrabicyclo[1.1.1]pentane-2,4,5-trione; hexakis(methanidylidyneoxidanium)

• ChemBase ID: 149720
• Molecular Formular: C9Fe2O9
• Molecular Mass: 363.7809
• Monoisotopic Mass: 363.82410658
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1(=O)[Fe]2C(=O)[Fe]1C2=O
• Canonical SMILES: O=C1[Fe]2C(=O)[Fe]1C2=O.[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-]
• InChI: InChI=1S/9CO.2Fe/c9*1-2
• InChIKey: JCXLZXJCZPKTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diferrabicyclo[1.1.1]pentane-2,4,5-trione; hexakis(methanidylidyneoxidanium)
• IUPAC Traditional name: 1,3-diferrabicyclo[1.1.1]pentane-2,4,5-trione; hexakis(carbon monoxide)
• Synonyms: Enneacarbonyldiiron; Iron enneacarbonyl; Nonacarbonyldiiron; Diironnonacarbonyl; 二壬羰基铁

Database IDs

• CAS Number: 15321-51-4
• EC Number: 239-359-5
• MDL Number: MFCD00151465
• PubChem SID: 162243882; 24853499
• PubChem CID: 71311424

CALCULATED PROPERTIES

• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1171
• LogD (pH = 7.4): 1.1171
• Log P: 1.1171
• Molar Refractivity: 14.8278 cm^3
• Polarizability: 12.474434 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2930
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 11-23/25
• Safety Statements: 16-28-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H331
• GHS Precautionary statements: P210-P261-P301 + P310-P311
• 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 2930 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (Fe); 98%
• Grade: purum
• Linear Formula: Fe2(CO)9

DETAILS

Sigma Aldrich - 225460

Packaging
10, 50 g in glass bottle
Application
Reacts with phenylsilanes to give triply bridged diiron complexes.1