dodecakis(methanidylidyneoxidanium) triiron

• ChemBase ID: 112242
• Molecular Formular: C12Fe3O12
• Molecular Mass: 503.6562
• Monoisotopic Mass: 503.74378794
• SMILES: [Fe].[Fe].[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• Canonical SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Fe].[Fe].[Fe]
• InChI: InChI=1S/12CO.3Fe/c12*1-2
• InChIKey: HLYRMDDXFDINCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecakis(methanidylidyneoxidanium) triiron
• IUPAC Traditional name: dodecakis(carbon monoxide) triiron
• Synonyms: IRON DODECACARBONYL; Triiron dodecacarbonyl; Iron dodecacarbonyl; Dodecacarbonyltriiron; 十二羰基三铁

Database IDs

• CAS Number: 17685-52-8
• EC Number: 241-668-5
• MDL Number: MFCD00135617
• PubChem SID: 162106722
• PubChem CID: 6096998

CALCULATED PROPERTIES

• Acid pKa: 15.189176
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.9616656
• LogD (pH = 7.4): -3.9616656
• Log P: -3.9616656
• Molar Refractivity: 26.2298 cm^3
• Polarizability: 2.2798557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 140°C; 140°C dec.
• Density: 2.00

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: UN3179
• Hazard Class: 4.1
• Packing Group: II
• Risk Statements: 11-21/22-23-68/20/21/22; R:11-39/23/24/25
• Safety Statements: 7-16-36/37-45; S:7-16-45-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Hazard statements: H228-H331-H302-H312-H371
• GHS Precautionary statements: P210-P280H-P309-P310-P404

Product Information

• Purity: 96% (dry wt.), stab. with 5-10% methanol

DETAILS

MP Biomedicals - 05223104

MP Biomedicals Rare Chemical collection