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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 Weight:
83.89600000000002 g/mol
Names and Synonyms:
Calcium Metaborate
Common Name
Butrol 9103
Synonym
Butrol 9102
Synonym
Butrol 9119
Synonym
Calcium hypoborate (CaB2O4)
Synonym
Calcium borate (Ca0.5(BO2))
Synonym
Emadox D 520
Synonym
Calcium metaborate (CaB2O4)
Synonym
Calcium borate (CaB2O4)
Synonym
Calcium metaborate (Ca(BO2)2)
Synonym
Calcium metaborate
Synonym
Calcium borate (Ca(BO2)2)
Synonym
Boric acid (HBO2), calcium salt
Synonym
Boric acid (HBO2), calcium salt (2:1)
Synonym
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.89600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.969550652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.4374000000000002 | RDKit |
| molecular_mass | 83.90 g/mol | Legacy Database |
| cas-canonical-smile | [Ca].O=BO None | Legacy Database |
| cas-inchi | InChI=1S/BHO2.Ca/c2-1-3;/h2H; None | Legacy Database |
| cas-inchi-key | InChIKey=UAWBNUPIWGYOPL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium metaborate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.4133 | RDKit |