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Molecule
Nickel Tetracarbonyl
CAS: 13463-39-3 · C4NiO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13463-39-3
- Molecular Formula
- C4NiO4
- Molecular Mass
- 170.73 g/mol
Identifiers
CAS Registry Number
13463-39-3
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni]
InChI Key
AWDHUGLHGCVIEG-UHFFFAOYSA-N
InChI
InChI=1S/4CO.Ni/c4*1-2;
Names and Synonyms
- Nickel Tetracarbonyl Synonym
- Nickel carbonyl (Ni(CO)4), (T-4)- Synonym
- Nickel carbonyl (Ni(CO)4) Synonym
- Nickel tetracarbonyl Synonym
- Tetracarbonylnickel Synonym
- Nickel carbonyl Synonym
- Carbonyl nickel Synonym
- Tetracarbonylnickel(0) Synonym
- PN-S 27 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.73 g/mol | CAS Common Chemistry |
| 170.733 g/mol | RDKit | |
| 172.749 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.318 g/cm3 @ 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 |
| -0.1525 | RDKit | |
| Molar Refractivity | 15.718 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.91500138 g/mol | RDKit |
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 = 170.73 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
