Back to Search
Barium Borate
CAS: 13701-59-2 | HBBaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13701-59-2
Molecular Formula:
HBBaO2
Molecular Mass:
181.15 g/mol
Names and Synonyms:
Barium Borate
Boric acid (HBO2), barium salt (2:1)
Boric acid (HBO2), barium salt
Barium borate (BaB2O4)
Barium metaborate
Barium boron oxide (BaB2O4)
Butrol 11M1
Busan 11M1
Barium diborate
Barium metaborate (BaB2O4)
Barium borate
BBO
BBO (optical crystal)
β-Barium metaborate
Barium hypoborate (BaB2O4)
α-Barium metaborate
Busan 11
Barium borate (Ba(BO2)2)
BM 325
FB 10
Identifiers:
SMILES:
O=BO.[Ba]
InChI:
InChI=1S/BHO2.Ba/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 | 181.15 g/mol | CAS Common Chemistry |
| 181.14600000000002 g/mol | RDKit | |
| 181.91220687199998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_borate | CAS Common Chemistry |
| Canonical SMILES | [Ba].O=BO | CAS Common Chemistry |
| InChI | InChI=1S/BHO2.Ba/c2-1-3;/h2H; | CAS Common Chemistry |
| InChI Key | InChIKey=BPEDUBGDYRCWOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barium metaborate | CAS Common Chemistry |
| Barium borate | 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 |
