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Molecule
Aluminium Dodecaboride
CAS: 12041-54-2 · AlB12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12041-54-2
- Molecular Formula
- AlB12
- Molecular Mass
- 156.73 g/mol
Identifiers
CAS Registry Number
12041-54-2
SMILES
[Al].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B]
InChI Key
JXOOCQBAIRXOGG-UHFFFAOYSA-N
InChI
InChI=1S/Al.12B
Names and Synonyms
- Aluminium Dodecaboride Synonym
- Aluminum boride (AlB12) Synonym
- Aluminum dodecaboride Synonym
- Aluminum dodecaboride (AlB12) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.73 g/mol | CAS Common Chemistry |
| 159.09320343 g/mol | RDKit | |
| 156.726 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aluminium_dodecaboride | CAS Common Chemistry |
| Canonical SMILES | B#[Al](#B)(#B)(#B)(#B)(#B)(#B)(#B)(#B)(#B)(#B)#B | CAS Common Chemistry |
| InChI | InChI=1S/Al.12B | CAS Common Chemistry |
| InChI Key | InChIKey=JXOOCQBAIRXOGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum boride (AlB12) | 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 | 0.0 Ų | RDKit |
| LogP | -4.950399999999999 | RDKit |
| -4.9504 | RDKit | |
| Molar Refractivity | 74.80199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.726 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 156.73 g/mol. Edit any field — others recompute live.
