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Molecule
Calcium Bromate
CAS: 10102-75-7 · HBrCaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10102-75-7
- Molecular Formula
- HBrCaO3
- Molecular Mass
- 168.99 g/mol
Identifiers
CAS Registry Number
10102-75-7
SMILES
[Ca].[O-][Br+2]([O-])O
InChI Key
IFMHHYIJNRYQFK-UHFFFAOYSA-N
InChI
InChI=1S/BrHO3.Ca/c2-1(3)4;/h(H,2,3,4);
Names and Synonyms
- Calcium Bromate Synonym
- Bromic acid, calcium salt Synonym
- Calcium bromate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.99 g/mol | CAS Common Chemistry |
| 168.987 g/mol | RDKit | |
| 171.003 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_bromate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=Br(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/BrHO3.Ca/c2-1(3)4;/h(H,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=IFMHHYIJNRYQFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium bromate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.35 Ų | RDKit |
| LogP | -3.3158 | RDKit |
| Molar Refractivity | 7.972799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.87349697200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 168.99 g/mol. Edit any field — others recompute live.
