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Molecule
Lithium Bis(Oxalato)Borate
CAS: 244761-29-3 · C4BLiO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 244761-29-3
- Molecular Formula
- C4BLiO8
- Molecular Mass
- 193.79 g/mol
Identifiers
CAS Registry Number
244761-29-3
SMILES
O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2.[Li+]
InChI Key
NVQAYVUCVASGDK-UHFFFAOYSA-N
InChI
InChI=1S/C4BO8.Li/c6-1-2(7)11-5(10-1)12-3(8)4(9)13-5;/q-1;+1
Names and Synonyms
- Lithium Bis(Oxalato)Borate Synonym
- Borate(1-), bis[ethanedioato(2-)-κO1,κO2]-, lithium (1:1), (T-4)- Synonym
- Borate(1-), bis[ethanedioato(2-)-κO1,κO2]-, lithium, (T-4)- Synonym
- Lithium bis(oxalato)borate(1-) Synonym
- Lithium bis(oxalato)borate Synonym
- Lithium bis(oxalate)borate Synonym
- LBG 44382 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.79 g/mol | CAS Common Chemistry |
| 193.98462691 g/mol | RDKit | |
| 193.789 g/mol | RDKit | |
| 195.803 g/mol | chempirical lib | |
| 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 |
| -5.374 | RDKit | |
| Molar Refractivity | 30.122 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.78899999999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 193.79 g/mol. Edit any field — others recompute live.
