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Molecule
Tantalum(V) Bromide
CAS: 13451-11-1 · Br5Ta
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13451-11-1
- Molecular Formula
- Br5Ta
- Molecular Mass
- 580.47 g/mol
Identifiers
CAS Registry Number
13451-11-1
SMILES
[Br-].[Br-].[Br-].[Br-].[Br-].[Ta+5]
InChI Key
GCPVYIPZZUPXPB-UHFFFAOYSA-I
InChI
InChI=1S/5BrH.Ta/h5*1H;/q;;;;;+5/p-5
Names and Synonyms
- Tantalum(V) Bromide Synonym
- Tantalum bromide (TaBr5) Synonym
- Tantalum pentabromide Synonym
- Tantalum pentabromide (TaBr5) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 580.47 g/mol | CAS Common Chemistry |
| 580.468 g/mol | RDKit | |
| 590.548 g/mol | chempirical lib | |
| Density | 4.67 g/cm³ | CAS Common Chemistry |
| 4.67 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tantalum(V)_bromide | CAS Common Chemistry |
| Boiling Point | 348-349 °C | CAS Common Chemistry |
| Canonical SMILES | Br[Ta](Br)(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/5BrH.Ta/h5*1H;/q;;;;;+5/p-5 | CAS Common Chemistry |
| InChI Key | InChIKey=GCPVYIPZZUPXPB-UHFFFAOYSA-I | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | Tantalum bromide (TaBr5) | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -14.9825 | RDKit |
| Molar Refractivity | 0.0 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 575.5396813000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 580.47 g/mol; density = 4.670 g/mL. Edit any field — others recompute live.
