pentakis(methanidylidyneoxidanium) iron

• ChemBase ID: 123422
• Molecular Formular: C5FeO5
• Molecular Mass: 195.8955
• Monoisotopic Mass: 195.9095106
• SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Fe]
• Canonical SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Fe]
• InChI: InChI=1S/5CO.Fe/c5*1-2
• InChIKey: FYOFOKCECDGJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentakis(methanidylidyneoxidanium) iron
• IUPAC Traditional name: pentakis(carbon monoxide) iron
• Synonyms: pentakis(methanidylidyneoxidanium) iron; Iron pentacarbonyl; Iron carbonyl; Pentacarbonyliron; Iron(0) carbonyl; Pentacarbonyliron(0); Iron(0) pentacarbonyl; Pentacarbonyl iron; Iron carbonyl; Iron pentacarbonyl; 五羰基铁; 羰基铁; 五羰基铁

Database IDs

• CAS Number: 13463-40-6
• EC Number: 236-670-8
• MDL Number: MFCD00011001
• Merck Index: 145099
• PubChem SID: 24851709; 24871777; 162217775
• PubChem CID: 26040
• CHEBI ID: 30251
• Chemspider ID: 24254
• Unique Ingredient Identifier: 6WQ62TAQ6Z
• Wikipedia Title: Iron_pentacarbonyl

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: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water; Soluble in nickel tetracarbonyl and organic solvents. Insoluble in water; Soluble in organic solvents ; slightly soluble in alcohol ; insoluble in ammonia
• Apperance: Liquid; straw-yellow liquid
• Melting Point: -20 °C(lit.); -20°C; -21.0°C
• Boiling Point: 103 °C(lit.); 103°C; 103°C (200°C dec.)
• Flash Point: −15 °C; -15 °C; -15°C(5°F); 5 °F
• Auto Ignition Point: 122 °F; 49 °C
• Density: 1.453 g/cm^3; 1.457; 1.49 g/mL at 25 °C(lit.)
• Refractive Index: 1.453 (20 °C); 1.5196; n20/D 1.5196(lit.)
• Vapor Pressure: 35 mmHg ( 25 °C); 40 mmHg ( 30.3 °C)
• Vapor Density: 6.74 (vs air)
• Odor: musty

Safety Information

• Storage Warning: Air & Light Sensitive
• RTECS: NO4900000
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 1994; UN1994
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 11-24-26/28
• Safety Statements: 16-26-28-36/37/39-45; 4-9-16-20-23-27/28-33-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• Main Hazard: Very toxic, highly flammable
• NFPA704:
  

  3

  1

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• LD50: 25 mg/kg (rat, oral)
• Explode Limits: 3.7–12.5%
• GHS Hazard statements: H225-H300 + H330-H311; H225-H300-H310-H330
• GHS Precautionary statements: P210-P260-P264-P280-P284-P301 + P310; P210-P280H-P302+P352-P304+P340-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1994 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: >99.99% trace metals basis; 99.5%
• Linear Formula: Fe(CO)5

DETAILS

Sigma Aldrich - 195731

Packaging
1 kg in Sure/Seal™
50, 250 g in Sure/Seal™
Application
Reactant for:
• Addition reactions1
• Decomposition via photolysis2
• Preparation of magnetic Fe onion-like fullerene micrometer-sized particles of narrow size distribution via thermal decomposition3
• Preparation of a heptanuclear iron carbonyl cluster used in catalytic hydrosilane reduction of carboxamides4
• Precursor for preparation of Fe nanoparticles for photocatalytic hydrogen evolution under highly basic conditions5

Sigma Aldrich - 481718

General description
Atomic number of base material: 26 Iron
Packaging
25, 100 mL in Sure/Seal™
Application
Reactant for:
• Addition reactions1
• Decomposition via photolysis2
• Preparation of magnetic Fe onion-like fullerene micrometer-sized particles of narrow size distribution via thermal decomposition3
• Preparation of a heptanuclear iron carbonyl cluster used in catalytic hydrosilane reduction of carboxamides4
• Precursor for preparation of Fe nanoparticles for photocatalytic hydrogen evolution under highly basic conditions5
Protocols & Applications
Chemical Synthesis of Monodisperse Magnetic Nanoparticles