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Molecule
Calcium Bromide, Hydrate
CAS: 71626-99-8 · H2Br2CaO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71626-99-8
- Molecular Formula
- H2Br2CaO
- Molecular Mass
- 217.90 g/mol
Identifiers
CAS Registry Number
71626-99-8
SMILES
O.[Br-].[Br-].[Ca+2]
InChI Key
NQMKEZBQFUTOQC-UHFFFAOYSA-L
InChI
InChI=1S/2BrH.Ca.H2O/h2*1H;;1H2/q;;+2;/p-2
Names and Synonyms
- Calcium Bromide, Hydrate Synonym
- Calcium bromide, hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.90 g/mol | CAS Common Chemistry |
| 217.90099999999998 g/mol | RDKit | |
| 217.901 g/mol | RDKit | |
| 221.933 g/mol | chempirical lib | |
| Canonical SMILES | Br[Ca]Br.O | CAS Common Chemistry |
| InChI | InChI=1S/2BrH.Ca.H2O/h2*1H;;1H2/q;;+2;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=NQMKEZBQFUTOQC-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Calcium bromide, hydrate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 31.5 Ų | RDKit |
| LogP | -7.197499999999999 | RDKit |
| -7.1975 | RDKit | |
| Molar Refractivity | 9.367799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.809829864 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
160
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120
100
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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 = 217.90 g/mol. Edit any field — others recompute live.
