1-ferra-2-ferra-3-ferratricyclo[1.1.1.01,3]pentane-4,5-dione; decakis(methanidylidyneoxidanium)

• ChemBase ID: 150298
• Molecular Formular: C12Fe3O12
• Molecular Mass: 503.6562
• Monoisotopic Mass: 503.74378794
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1(=O)[Fe]23[Fe]1(C2=O)[Fe]3
• Canonical SMILES: O=C1[Fe]23[Fe]1([Fe]2)C3=O.[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-]
• InChI: InChI=1S/12CO.3Fe/c12*1-2
• InChIKey: HLYRMDDXFDINCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ferra-2-ferra-3-ferratricyclo[1.1.1.0^1,^3]pentane-4,5-dione; decakis(methanidylidyneoxidanium)
• IUPAC Traditional name: 1-ferra-2-ferra-3-ferratricyclo[1.1.1.0^1,^3]pentane-4,5-dione; decakis(carbon monoxide)
• Synonyms: Dodecacarbonyltriiron; tri-Irondodecacarbonyl; Triirondodecacarbonyl; 三铁十二羰基; 十二羰基三铁

Database IDs

• CAS Number: 17685-52-8
• EC Number: 241-668-5
• MDL Number: MFCD00135617
• PubChem SID: 24863814; 162244459
• PubChem CID: 71311459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4114
• LogD (pH = 7.4): 1.4114
• Log P: 1.4114
• Molar Refractivity: 9.8852 cm^3
• Polarizability: 13.726658 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165 °C (dec.)(lit.)
• Flash Point: 48.2 °F; 9 °C

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 3175
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-39/23/24/25; 11-20/22
• Safety Statements: 16-24-45; 16-36/37
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H330-H370; H228-H302-H332
• GHS Precautionary statements: P210; P210-P260-P284-P310
• Personal Protective Equipment: Eyeshields, 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 3175 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (Fe, calc. based on dry substance)
• Grade: purum
• Contains: 1-10% methyl alcohol
• Quality: moistened with methanol (CH3OH 5-10%)
• Linear Formula: Fe3(CO)12

DETAILS

Sigma Aldrich - 381411

Packaging
5, 25 g in glass bottle
Application
Eliminates sulfur from substituted thiophene complexes, leading to ferroles.1 Access to new areas of organometallic chemistry is promising using the reaction of Fe3(CO)12 with tellurium-nitrogen heterocycles such as benzoisotellurazole.2