cycloocta-1,3,5,7-tetraene tris(methanidylidyneoxidanium) iron

• ChemBase ID: 147994
• Molecular Formular: C11H8FeO3
• Molecular Mass: 244.02442
• Monoisotopic Mass: 243.98228162
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC=CC=CC=C1.[Fe]
• Canonical SMILES: C1=CC=CC=CC=C1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Fe]
• InChI: InChI=1S/C8H8.3CO.Fe/c1-2-4-6-8-7-5-3-1;3*1-2;/h1-8H
• InChIKey: XAOCYVWRKJTXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloocta-1,3,5,7-tetraene tris(methanidylidyneoxidanium) iron; (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene tris(methanidylidyneoxidanium) iron
• IUPAC Traditional name: 1,3,5,7-cyclooctatetraene tris(carbon monoxide) iron; tris(carbon monoxide) cyclooctatetraene iron
• Synonyms: 1,3,5,7-Cyclooctatetraeneiron tricarbonyl; Cyclooctatetraenetricarbonyliron; NSC 167370; NSC 168049; Tricarbonyl(cyclooctatetraene)iron(II); Tricarbonylcyclooctatetraene iron; (Cyclooctatetraene)iron tricarbonyl; 三羰基环辛四烯基铁

Database IDs

• CAS Number: 12093-05-9
• MDL Number: MFCD00001755
• PubChem SID: 162242174; 24856681
• PubChem CID: 11436476

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1088626
• LogD (pH = 7.4): 2.1088626
• Log P: 2.1088626
• Molar Refractivity: 41.2744 cm^3
• Polarizability: 13.8722925 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 93-95 °C(lit.); 93-95°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3466
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22
• Safety Statements: 36; 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C8H8Fe(CO)3

DETAILS

Sigma Aldrich - 275913

Packaging
1 g in glass bottle
Application
Catalyst for:
• Light-driven hydrogen generation via reduction of water1
• Growth of multiwalled carbon nanotubes2
• Tandem isomerization-aldol condensation of allylic alcohols3
• Hydrogenation of anthracene and nitrogen heterocycles under water-gas shift conditions4Used:
• For VPE-growth of iron-doped indium phosphide by metal organic chemical vapor deposition (MOCVD)5
• As sensitizer for isomerization of norbornadiene in solar-energy storage6