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Molecule
Niobium Diselenide
CAS: 12034-77-4 · NbSe2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12034-77-4
- Molecular Formula
- NbSe2
- Molecular Mass
- 250.83 g/mol
Identifiers
CAS Registry Number
12034-77-4
SMILES
[Nb].[Se].[Se]
InChI Key
CXRFFSKFQFGBOT-UHFFFAOYSA-N
InChI
InChI=1S/Nb.2Se
Names and Synonyms
- Niobium Diselenide Common Name
- Niobium selenide (NbSe2) Synonym
- Niobium diselenide Synonym
- NSC 378353 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.83 g/mol | CAS Common Chemistry |
| 252.73942069999998 g/mol | RDKit | |
| 250.826 g/mol | RDKit | |
| 257.882 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Niobium_diselenide | CAS Common Chemistry |
| Canonical SMILES | [Se]=[Nb]=[Se] | CAS Common Chemistry |
| InChI | InChI=1S/Nb.2Se | CAS Common Chemistry |
| InChI Key | InChIKey=CXRFFSKFQFGBOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Niobium selenide (NbSe2) | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.7641 | RDKit |
| Molar Refractivity | 11.508 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.82599999999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 250.83 g/mol. Edit any field — others recompute live.
