Sodium bis(oxalate)borate CAS#: 83145-77-1; ChemWhat Code: 1499448
Identification
| Product Name | Sodium bis(oxalate)borate |
| IUPAC Name | sodium 1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-2,3,7,8-tetrone |
| Molecular Structure |  |
| CAS Registry Number | 83145-77-1 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | sodium bis(oxalato)boratesodium bisoxalate borateNaBOB |
| Molecular Formula | C4BNaO8 |
| Molecular Weight | 209.838 |
| InChI | InChI=1S/C4BO8.Na/c6-1-2(7)11-5(10-1)12-3(8)4(9)13-5;/q-1;+1 |
| InChI Key | SOKLULUXCQJYGP-UHFFFAOYSA-N |
| Canonical SMILES | [B-]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[Na+] |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Density, g·cm-3 | Measurement Temperature, °C | Type (Density) |
| 2.121 | 21.84 | crystallographic |
| Description (Crystal Phase) | Temperature (Crystal Phase), °C |
| Crystal structure determination | 21.84 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | |
| Chemical shifts | 11B | dimethylsulfoxide-d6 | |
| Chemical shifts | 23Na | dimethylsulfoxide-d6 | |
| 13C | dimethylsulfoxide-d6 | Signals given | |
| 11B | dimethylsulfoxide-d6 | Signals given | |
| 23Na | dimethylsulfoxide-d6 | Signals given | |
| 11B | dimethylsulfoxide-d6 | Signals given |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands, Spectrum | ||
| Bands, Spectrum | ||
| Bands | not given | 200 cm-1 – 4000 cm-1 |
| Description (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum |
Route of Synthesis (ROS)
| No data available |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 209.84 |
| logP | 0.036 |
| HBA | 8 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 105.2 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Research on Electrolytes for Lithium and Sodium Batteries |
| NaPF₆ serves as an electrolyte salt for Sodium-ion Batteries (SIBs) and acts as a supporting electrolyte in electrochemical research. For instance, it is soluble in carbonate-based solvent systems such as EC/DEC, PC, and DMC. Due to the superior electrochemical stability and high ionic conductivity of the PF₆⁻ anion, NaPF₆ is frequently utilized in the development of laboratory-scale battery systems. |
| Anion Exchange Agents in Organic Synthesis |
| As PF₆⁻ is classified as a weakly coordinating anion, NaPF₆ is commonly employed to: convert halide salts into hexafluorophosphate salts, synthesize quaternary ammonium PF₆ salts, prepare ionic liquids, and facilitate anion exchange in metal complexes. |
| Supporting Electrolytes in Electrochemistry |
| It functions as a conductive salt in various electrochemical applications, including cyclic voltammetry (CV), electrodeposition, supercapacitors, and electrocatalysis research. |
| Functional Materials and Coordination Chemistry |
| It is utilized in the construction of PF₆⁻ coordination systems within the fields of metal-organic frameworks (MOFs), coordination chemistry, OLED materials, and luminescent materials. |
| Intermediates for Ionic Liquids |
| Many PF₆-based ionic liquids are synthesized via anion exchange reactions utilizing NaPF₆. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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