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Iron Pentacarbonyl
CAS: 13463-40-6 | C5FeO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13463-40-6
Molecular Formula:
C5FeO5
Molecular Mass:
195.89 g/mol
Names and Synonyms:
Iron Pentacarbonyl
Iron carbonyl (Fe(CO)5), (TB-5-11)-
Iron carbonyl (Fe(CO)5)
Iron pentacarbonyl
Pentacarbonyl iron
Iron pentacarbonyl (Fe(CO)5)
Identifiers:
SMILES:
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChI:
InChI=1S/5CO.Fe/c5*1-2;
Key Properties
Boiling Point
102.8 °C @ Press: 749 Torr
CAS Common Chemistry
Melting Point
-21 °C
CAS Common Chemistry
Density
1.46 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.89 g/mol | CAS Common Chemistry |
| 195.89499999999998 g/mol | RDKit | |
| 195.9095106 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.457 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iron_pentacarbonyl | CAS Common Chemistry |
| Boiling Point | 102.8 °C @ Press: 749 Torr | CAS Common Chemistry |
| Canonical SMILES | O#C[Fe](C#O)(C#O)(C#O)C#O | CAS Common Chemistry |
| InChI | InChI=1S/5CO.Fe/c5*1-2; | CAS Common Chemistry |
| InChI Key | InChIKey=FYOFOKCECDGJBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21 °C | CAS Common Chemistry |
| Name | Iron pentacarbonyl | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.5 Ų | RDKit |
| LogP | -0.19005 | RDKit |
| Molar Refractivity | 19.647499999999997 | RDKit |
