Back to Search
Molecule
Barium Bromide (Babr2), Dihydrate
CAS: 7791-28-8 · H4BaBr2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7791-28-8
- Molecular Formula
- H4BaBr2O2
- Molecular Mass
- 333.17 g/mol
Identifiers
CAS Registry Number
7791-28-8
SMILES
O.O.[Ba+2].[Br-].[Br-]
InChI Key
HQQMRSGBIPFNSN-UHFFFAOYSA-L
InChI
InChI=1S/Ba.2BrH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2
Names and Synonyms
- Barium Bromide (Babr2), Dihydrate Systematic Name
- Barium bromide (BaBr2), dihydrate Synonym
- Barium bromide, dihydrate Synonym
- Barium dibromide dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.17 g/mol | CAS Common Chemistry |
| 333.166 g/mol | RDKit | |
| 337.197 g/mol | chempirical lib | |
| Canonical SMILES | Br[Ba]Br.O | CAS Common Chemistry |
| InChI | InChI=1S/Ba.2BrH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=HQQMRSGBIPFNSN-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Barium bromide (BaBr2), dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.0 Ų | RDKit |
| LogP | -8.022199999999998 | RDKit |
| -8.0222 | RDKit | |
| Molar Refractivity | 12.981599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 331.763050768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 333.17 g/mol. Edit any field — others recompute live.
