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Aluminium Dodecaboride
CAS: 12041-54-2 | AlB12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12041-54-2
Molecular Formula:
AlB12
Molecular Mass:
156.73 g/mol
Names and Synonyms:
Aluminium Dodecaboride
Aluminum boride (AlB12)
Aluminum dodecaboride
Aluminum dodecaboride (AlB12)
Identifiers:
SMILES:
[Al].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B]
InChI:
InChI=1S/Al.12B
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.73 g/mol | CAS Common Chemistry |
| 156.726 g/mol | RDKit | |
| 159.09320343 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 |
| Aluminium dodecaboride | 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 |
| Molar Refractivity | 74.80199999999999 | RDKit |
