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Molecule
Iron Pentacarbonyl
CAS: 13463-40-6 · C5FeO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13463-40-6
- Molecular Formula
- C5FeO5
- Molecular Mass
- 195.89499999999998 g/mol
Identifiers
CAS Registry Number
13463-40-6
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChI Key
FYOFOKCECDGJBF-UHFFFAOYSA-N
InChI
InChI=1S/5CO.Fe/c5*1-2;
Names and Synonyms
- Iron Pentacarbonyl Synonym
- Iron carbonyl (Fe(CO)5), (TB-5-11)- Synonym
- Iron carbonyl (Fe(CO)5) Synonym
- Iron pentacarbonyl Synonym
- Pentacarbonyl iron Synonym
- Iron pentacarbonyl (Fe(CO)5) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.457 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iron_pentacarbonyl | 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 |
| Molecular Mass | 195.89499999999998 g/mol | RDKit |
| 195.9095106 g/mol | RDKit | |
| 195.895 g/mol | RDKit | |
| 197.911 g/mol | chempirical lib | |
| 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 |
| -0.19 | RDKit | |
| Molar Refractivity | 19.647499999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.89 g/mol | CAS Common Chemistry |
| Boiling Point | 102.8 °C @ 749 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 195.89 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
