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Molecule
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
Identifiers
CAS Registry Number
13701-64-9
SMILES
O=BO.[Ca]
InChI Key
UAWBNUPIWGYOPL-UHFFFAOYSA-N
InChI
InChI=1S/BHO2.Ca/c2-1-3;/h2H;
Names and Synonyms
- Calcium Metaborate Common Name
- Boric acid (HBO2), calcium salt (2:1) Synonym
- Boric acid (HBO2), calcium salt Synonym
- Calcium borate (Ca(BO2)2) Synonym
- Calcium metaborate Synonym
- Calcium metaborate (Ca(BO2)2) Synonym
- Calcium borate (CaB2O4) Synonym
- Calcium metaborate (CaB2O4) Synonym
- Emadox D 520 Synonym
- Calcium borate (Ca0.5(BO2)) Synonym
- Calcium hypoborate (CaB2O4) Synonym
- Butrol 9119 Synonym
- Butrol 9102 Synonym
- Butrol 9103 Synonym
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 | |
| 85.91 g/mol | chempirical lib | |
| 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 |
| -1.4374 | RDKit | |
| Molar Refractivity | 14.4133 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 83.896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 83.90 g/mol. Edit any field — others recompute live.
