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Molecule
Titanium Diboride
CAS: 12045-63-5 · B2Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12045-63-5
- Molecular Formula
- B2Ti
- Molecular Mass
- 69.491 g/mol
Identifiers
CAS Registry Number
12045-63-5
SMILES
[B].[B].[Ti]
InChI Key
QYEXBYZXHDUPRC-UHFFFAOYSA-N
InChI
InChI=1S/2B.Ti
Names and Synonyms
- Titanium Diboride Synonym
- Titanium boride (TiB2) Synonym
- Titanium diboride Synonym
- Titanium boride Synonym
- TiBX Synonym
- Ceralloy 225 Synonym
- Titanium boride (Ti8B16) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 4.52 g/cm³ | CAS Common Chemistry |
| 4.52 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Titanium_diboride | CAS Common Chemistry |
| Canonical SMILES | B#[Ti]#B | CAS Common Chemistry |
| InChI | InChI=1S/2B.Ti | CAS Common Chemistry |
| InChI Key | InChIKey=QYEXBYZXHDUPRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2850-2900 °C | CAS Common Chemistry |
| Name | Titanium diboride | CAS Common Chemistry |
| Molecular Mass | 69.491 g/mol | RDKit |
| 69.9665571 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 69.49 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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Quick conversion
MW = 69.49 g/mol; density = 4.520 g/mL. Edit any field — others recompute live.
