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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 Weight:
104.95 g/mol
Names and Synonyms:
Calcium Hexaboride
Calcium hexaboride
Calcium boride (CaB6)
Calcium boride (CaB6), (OC-6-11)-
Identifiers:
SMILES:
[B].[B].[B].[B].[B].[B].[Ca]
InChI:
InChI=1S/6B.Ca
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.95 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.01842338 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.6656000000000004 | RDKit |
| molecular_mass | 104.95 g/mol | Legacy Database |
| density | 2.45 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_hexaboride None | Legacy Database |
| cas-canonical-smile | B#[Ca](#B)(#B)(#B)(#B)#B None | Legacy Database |
| cas-density | 2.45 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/6B.Ca None | Legacy Database |
| cas-inchi-key | InChIKey=BSDWAMVPMLSKQM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium boride (CaB6) None | Legacy Database |
| wikipedia-name | Calcium hexaboride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.27799999999999 | RDKit |
