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Molecule
Chromium Hexacarbonyl
CAS: 13007-92-6 · C6CrO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13007-92-6
- Molecular Formula
- C6CrO6
- Molecular Mass
- 220.06 g/mol
Identifiers
CAS Registry Number
13007-92-6
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChI Key
KOTQLLUQLXWWDK-UHFFFAOYSA-N
InChI
InChI=1S/6CO.Cr/c6*1-2;
Names and Synonyms
- Chromium Hexacarbonyl Synonym
- Chromium carbonyl (Cr(CO)6), (OC-6-11)- Synonym
- Chromium carbonyl (Cr(CO)6) Synonym
- Chromium hexacarbonyl Synonym
- Hexacarbonylchromium Synonym
- Chromium carbonyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.06 g/mol | CAS Common Chemistry |
| 220.05599999999998 g/mol | RDKit | |
| 220.056 g/mol | RDKit | |
| 222.072 g/mol | chempirical lib | |
| Density | 1.77 g/cm³ | CAS Common Chemistry |
| 1.77 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chromium_hexacarbonyl | CAS Common Chemistry |
| Canonical SMILES | O#C[Cr](C#O)(C#O)(C#O)(C#O)C#O | CAS Common Chemistry |
| InChI | InChI=1S/6CO.Cr/c6*1-2; | CAS Common Chemistry |
| InChI Key | InChIKey=KOTQLLUQLXWWDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | Chromium hexacarbonyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.4 Ų | RDKit |
| LogP | -0.22755999999999998 | RDKit |
| -0.2276 | RDKit | |
| Molar Refractivity | 23.576999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.90999522 g/mol | RDKit |
| Boiling Point | 64 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 220.06 g/mol; density = 1.770 g/mL. Edit any field — others recompute live.
