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Barium Boride
CAS: 12046-08-1 | B6Ba
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12046-08-1
Molecular Formula:
B6Ba
Molecular Mass:
202.20 g/mol
Names and Synonyms:
Barium Boride
Barium boride (BaB6)
Barium hexaboride (BaB6)
Barium hexaboride
Barium boride (BaB6), (OC-6-11)-
Identifiers:
SMILES:
[B].[B].[B].[B].[B].[B].[Ba]
InChI:
InChI=1S/6B.Ba
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 | 202.20 g/mol | CAS Common Chemistry |
| 202.2 g/mol | RDKit | |
| 203.9610796 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_boride | CAS Common Chemistry |
| Canonical SMILES | B#[Ba](#B)(#B)(#B)(#B)#B | CAS Common Chemistry |
| InChI | InChI=1S/6B.Ba | CAS Common Chemistry |
| InChI Key | InChIKey=DBNPLCUZNLSUCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barium boride (BaB6) | CAS Common Chemistry |
| Barium boride | CAS Common Chemistry | |
| Heavy Atom Count | 7 | 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 | -2.6656000000000004 | RDKit |
| Molar Refractivity | 40.27799999999999 | RDKit |
