Back to Search
Nickel Tetracarbonyl
CAS: 13463-39-3 | C4NiO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13463-39-3
Molecular Formula:
C4NiO4
Molecular Mass:
170.73 g/mol
Names and Synonyms:
Nickel Tetracarbonyl
Nickel carbonyl (Ni(CO)4), (T-4)-
Nickel carbonyl (Ni(CO)4)
Nickel tetracarbonyl
Tetracarbonylnickel
Nickel carbonyl
Carbonyl nickel
Tetracarbonylnickel(0)
PN-S 27
Identifiers:
SMILES:
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni]
InChI:
InChI=1S/4CO.Ni/c4*1-2;
Key Properties
Boiling Point
43 °C
CAS Common Chemistry
Melting Point
-19.3 °C
CAS Common Chemistry
Density
1.32 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 | 170.73 g/mol | CAS Common Chemistry |
| 170.733 g/mol | RDKit | |
| 169.91500138 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.318 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nickel_tetracarbonyl | CAS Common Chemistry |
| Boiling Point | 43 °C | CAS Common Chemistry |
| Canonical SMILES | O#C[Ni](C#O)(C#O)C#O | CAS Common Chemistry |
| InChI | InChI=1S/4CO.Ni/c4*1-2; | CAS Common Chemistry |
| InChI Key | InChIKey=AWDHUGLHGCVIEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -19.3 °C | CAS Common Chemistry |
| Name | Nickel tetracarbonyl | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.6 Ų | RDKit |
| LogP | -0.15254 | RDKit |
| Molar Refractivity | 15.718 | RDKit |
