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Calcium Hexaboride
CAS: 12007-99-7 | B6Ca
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12007-99-7
Molecular Formula:
B6Ca
Molecular Mass:
104.95 g/mol
Names and Synonyms:
Calcium Hexaboride
Calcium boride (CaB6), (OC-6-11)-
Calcium boride (CaB6)
Calcium hexaboride
Identifiers:
SMILES:
[B].[B].[B].[B].[B].[B].[Ca]
InChI:
InChI=1S/6B.Ca
Key Properties
Density
2.45 g/cm³
CAS Common Chemistry
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 | 104.95 g/mol | CAS Common Chemistry |
| 106.01842338 g/mol | RDKit | |
| Density | 2.45 g/cm³ | CAS Common Chemistry |
| 2.45 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_hexaboride | CAS Common Chemistry |
| Canonical SMILES | B#[Ca](#B)(#B)(#B)(#B)#B | CAS Common Chemistry |
| InChI | InChI=1S/6B.Ca | CAS Common Chemistry |
| InChI Key | InChIKey=BSDWAMVPMLSKQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium boride (CaB6) | CAS Common Chemistry |
| Calcium hexaboride | 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 |
