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Calcium Metaborate
CAS: 13701-64-9 | HBCaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13701-64-9
Molecular Formula:
HBCaO2
Molecular Mass:
83.90 g/mol
Names and Synonyms:
Calcium Metaborate
Boric acid (HBO2), calcium salt (2:1)
Boric acid (HBO2), calcium salt
Calcium borate (Ca(BO2)2)
Calcium metaborate
Calcium metaborate (Ca(BO2)2)
Calcium borate (CaB2O4)
Calcium metaborate (CaB2O4)
Emadox D 520
Calcium borate (Ca0.5(BO2))
Calcium hypoborate (CaB2O4)
Butrol 9119
Butrol 9102
Butrol 9103
Identifiers:
SMILES:
O=BO.[Ca]
InChI:
InChI=1S/BHO2.Ca/c2-1-3;/h2H;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.90 g/mol | CAS Common Chemistry |
| 83.89600000000002 g/mol | RDKit | |
| 83.969550652 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=BO | CAS Common Chemistry |
| InChI | InChI=1S/BHO2.Ca/c2-1-3;/h2H; | CAS Common Chemistry |
| InChI Key | InChIKey=UAWBNUPIWGYOPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium metaborate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -1.4374000000000002 | RDKit |
| Molar Refractivity | 14.4133 | RDKit |
