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Molecule
Barium Bromide
CAS: 10553-31-8 · BaBr2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10553-31-8
- Molecular Formula
- BaBr2
- Molecular Mass
- 297.14 g/mol
Identifiers
CAS Registry Number
10553-31-8
SMILES
[Ba+2].[Br-].[Br-]
InChI Key
NKQIMNKPSDEDMO-UHFFFAOYSA-L
InChI
InChI=1S/Ba.2BrH/h;2*1H/q+2;;/p-2
Names and Synonyms
- Barium Bromide Common Name
- Barium bromide (BaBr2) Synonym
- Barium bromide Synonym
- Barium dibromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.14 g/mol | CAS Common Chemistry |
| 297.13599999999997 g/mol | RDKit | |
| 297.136 g/mol | RDKit | |
| 301.167 g/mol | chempirical lib | |
| Density | 4.58 g/cm³ | CAS Common Chemistry |
| 4.575 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_bromide | CAS Common Chemistry |
| Canonical SMILES | Br[Ba]Br | CAS Common Chemistry |
| InChI | InChI=1S/Ba.2BrH/h;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=NKQIMNKPSDEDMO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Barium bromide | 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 | -6.3728 | RDKit |
| Molar Refractivity | 5.754 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 295.74192139999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 297.14 g/mol; density = 4.580 g/mL. Edit any field — others recompute live.
