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Molecule
Calcium Bromide
CAS: 7789-41-5 · Br2Ca
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7789-41-5
- Molecular Formula
- Br2Ca
- Molecular Mass
- 199.89 g/mol
Identifiers
CAS Registry Number
7789-41-5
SMILES
[Br-].[Br-].[Ca+2]
InChI Key
WGEFECGEFUFIQW-UHFFFAOYSA-L
InChI
InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2
Names and Synonyms
- Calcium Bromide Common Name
- Calcium bromide (CaBr2) Synonym
- Calcium bromide Synonym
- Calcium dibromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.89 g/mol | CAS Common Chemistry |
| 199.886 g/mol | RDKit | |
| 203.918 g/mol | chempirical lib | |
| Density | 3.35 g/cm³ | CAS Common Chemistry |
| 3.350 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_bromide | CAS Common Chemistry |
| Canonical SMILES | Br[Ca]Br | CAS Common Chemistry |
| InChI | InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=WGEFECGEFUFIQW-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 730 °C | CAS Common Chemistry |
| Name | Calcium 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 | 197.79926518000002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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 = 199.89 g/mol; density = 3.350 g/mL. Edit any field — others recompute live.
