tetrakis((sodiomethylidyne)oxidanium) tris(1,4-dioxane) tetrakis(methanidylidyneoxidanium) bis(λ?2-irondiuide)

• ChemBase ID: 138511
• Molecular Formular: C20H24Fe2Na4O14
• Molecular Mass: 692.04524
• Monoisotopic Mass: 691.94555757
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1COCCO1.C1COCCO1.C1COCCO1.C(#[O+])[Na].C(#[O+])[Na].C(#[O+])[Na].C(#[O+])[Na].[Fe-2].[Fe-2]
• Canonical SMILES: O1CCOCC1.O1CCOCC1.O1CCOCC1.[Na]C#[O+].[Na]C#[O+].[Na]C#[O+].[Na]C#[O+].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Fe-2].[Fe-2]
• InChI: InChI=1S/3C4H8O2.8CO.2Fe.4Na/c3*1-2-6-4-3-5-1;8*1-2;;;;;;/h3*1-4H2;;;;;;;;;;;;;;/q;;;;;;;4*+1;2*-2
• InChIKey: XEXTUUGKJXEJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis((sodiomethylidyne)oxidanium) tris(1,4-dioxane) tetrakis(methanidylidyneoxidanium) bis(λ?^2-irondiuide)
• IUPAC Traditional name: tetrakis((sodiomethylidyne)oxidanium) tetrakis(carbon monoxide) tris(dioxane) bis(λ?^2-irondiuide)
• Synonyms: Collman’s Reagent; Disodium tetracarbonylferrate dioxane complex; Collman 试剂; 四羰基铁酸二钠合二噁烷

Database IDs

• CAS Number: 59733-73-2
• EC Number: 261-892-7
• MDL Number: MFCD02091641
• PubChem SID: 162232766
• PubChem CID: 71310151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09395102
• LogD (pH = 7.4): -0.09395102
• Log P: -0.09395102
• Molar Refractivity: 22.087 cm^3
• Polarizability: 8.785985 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3393
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17-23-40
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H261-H331-H351
• GHS Precautionary statements: P222-P231 + P232-P261-P281-P311-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3393 4.2/PG 1

Product Information

• Linear Formula: Na2Fe(CO)4 · 1.5C4H8O2

DETAILS

Sigma Aldrich - 225495

Frequently Asked Questions
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Application
Carbonylating agent for halides to form aldehydes andketones; hydroacylates Michael acceptors; also used as reducing agent; catalyst for dismutation of aromatic aldehydesto esters
Packaging
10 g in glass bottle