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Molecule
Aluminium Diboride
CAS: 12041-50-8 · AlB2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12041-50-8
- Molecular Formula
- AlB2
- Molecular Mass
- 48.61 g/mol
Identifiers
CAS Registry Number
12041-50-8
SMILES
[Al].[B].[B]
InChI Key
LPKJYGPTYWKQPY-UHFFFAOYSA-N
InChI
InChI=1S/Al.2B
Names and Synonyms
- Aluminium Diboride Synonym
- Aluminum boride (AlB2) Synonym
- Aluminum diboride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 48.61 g/mol | CAS Common Chemistry |
| 49.00014943 g/mol | RDKit | |
| 48.606 g/mol | RDKit | |
| Density | 3.16 g/cm³ | CAS Common Chemistry |
| 3.16 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aluminium_diboride | CAS Common Chemistry |
| Canonical SMILES | B#[Al]#B | CAS Common Chemistry |
| InChI | InChI=1S/Al.2B | CAS Common Chemistry |
| InChI Key | InChIKey=LPKJYGPTYWKQPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum boride (AlB2) | 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 | -1.1424 | RDKit |
| Molar Refractivity | 17.262 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 48.605999999999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 48.61 g/mol; density = 3.160 g/mL. Edit any field — others recompute live.
