Back to Search
Lithium Bis(Oxalato)Borate
CAS: 244761-29-3 | C4BLiO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
244761-29-3
Molecular Formula:
C4BLiO8
Molecular Mass:
193.79 g/mol
Names and Synonyms:
Lithium Bis(Oxalato)Borate
Borate(1-), bis[ethanedioato(2-)-κO1,κO2]-, lithium (1:1), (T-4)-
Borate(1-), bis[ethanedioato(2-)-κO1,κO2]-, lithium, (T-4)-
Lithium bis(oxalato)borate(1-)
Lithium bis(oxalato)borate
Lithium bis(oxalate)borate
LBG 44382
Identifiers:
SMILES:
O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2.[Li+]
InChI:
InChI=1S/C4BO8.Li/c6-1-2(7)11-5(10-1)12-3(8)4(9)13-5;/q-1;+1
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 | 193.79 g/mol | CAS Common Chemistry |
| 193.78899999999996 g/mol | RDKit | |
| 193.98462691 g/mol | RDKit | |
| Canonical SMILES | [Li+].O=C1[O-][B+3]2([O-]C1=O)[O-]C(=O)C(=O)[O-]2 | CAS Common Chemistry |
| InChI | InChI=1S/C4BO8.Li/c6-1-2(7)11-5(10-1)12-3(8)4(9)13-5;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVQAYVUCVASGDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lithium bis(oxalato)borate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.2 Ų | RDKit |
| LogP | -5.3740000000000006 | RDKit |
| Molar Refractivity | 30.122 | RDKit |
