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Zirconium Diboride
CAS: 12045-64-6 | B2Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12045-64-6
Molecular Formula:
B2Zr
Molecular Mass:
112.85 g/mol
Names and Synonyms:
Zirconium Diboride
Zirconium boride (ZrB2)
Zirconium diboride
Zirconium boride
ZB-MOD
Ceraborex
Ceraborex CR
Identifiers:
SMILES:
[B].[B].[Zr]
InChI:
InChI=1S/2B.Zr
Key Properties
Melting Point
3040 °C
CAS Common Chemistry
Density
6.12 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 | 112.85 g/mol | CAS Common Chemistry |
| 112.848 g/mol | RDKit | |
| 111.9233152 g/mol | RDKit | |
| Density | 6.12 g/cm³ | CAS Common Chemistry |
| 6.119 g/cm3 @ Temp: Room temp | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Zirconium_diboride | CAS Common Chemistry |
| Canonical SMILES | B#[Zr]#B | CAS Common Chemistry |
| InChI | InChI=1S/2B.Zr | CAS Common Chemistry |
| InChI Key | InChIKey=VWZIXVXBCBBRGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3040 °C | CAS Common Chemistry |
| Name | Zirconium diboride | CAS Common Chemistry |
| Heavy Atom Count | 3 | 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 | -0.7641 | RDKit |
| Molar Refractivity | 11.508 | RDKit |
