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Merck
CN

44947

Sigma-Aldrich

Diironnonacarbonyl

purum, ≥97.0% (Fe)

Synonym(s):

Enneacarbonyldiiron, Iron enneacarbonyl, Nonacarbonyldiiron

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About This Item

Linear Formula:
Fe2(CO)9
CAS Number:
15321-51-4
Molecular Weight:
363.78
EC Number:
239-359-5
MDL number:
MFCD00151465
UNSPSC Code:
12352300
PubChem Substance ID:
329756571

Key Documents

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grade

purum

Assay

≥97.0% (Fe)

reaction suitability

reagent type: catalyst
core: iron

storage temp.

2-8°C

SMILES string

[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].O=C1[Fe]2C(=O)[Fe]1C2=O

InChI

1S/9CO.2Fe/c9*1-2;;

InChI key

JCXLZXJCZPKTBW-UHFFFAOYSA-N

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Pictograms

FlameSkull and crossbones
GHS02,GHS06

Signal Word

Danger

Hazard Statements

H228,H261,H301 + H331

Hazard Classifications

Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Flam. Sol. 2 - Water-react 2

Storage Class Code

4.3 - Hazardous materials which set free flammable gases upon contact with water

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Luca Bertini et al.
The journal of physical chemistry. A, 111(48), 12152-12162 (2007-11-09)
The singlet and triplet state potential energy surfaces (PES) of Fe2(CO)8 are explored by means of density functional theory (DFT) techniques. The two PES have different global mimima: the dibriged C(2v) isomer for the singlet and the unbridged D(2d) isomer
Robert Ponec et al.
Journal of computational chemistry, 29(9), 1387-1398 (2008-01-16)
The nature of the bonding in the above carbonyls was studied using the analysis of domain averaged Fermi holes (DAFH). The results straightforwardly confirm the conclusions of earlier theoretical studies in which the existence of direct metal-metal bond, anticipated for
Nu Xiao et al.
Dalton transactions (Cambridge, England : 2003), (4)(4), 603-608 (2006-01-13)
[{Micro-(phthalazine-N2:N3)}Fe2(micro-CO)(CO)6](1) reacts with organolithium reagents, RLi (R = CH3, C6H5, p-CH3C6H4, p-CH3OC6H4, p-CF3C6H4, p-C6H5C6H4), followed by treatment with Me3SiCl to give the novel diiron carbonyl complexes with a saturated N-N six-membered diazane ring ligand, [{C6H4CH(R)NNCH2}Fe2(C=O)(CO)6](2, R = CH3; 3, R
Luca Bertini et al.
The journal of physical chemistry. A, 110(47), 12900-12907 (2006-11-28)
The valence electronic excited states of Fe2(CO)9 have been studied using the time-dependent density functional theory (TDDFT). Both tribridged D3h and monobridged C2v structures have been considered, and the structure of selected low-lying singlet and triplet excited states have been

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