Lithium bis(oxalato)borate (LiBOB) - ≥99% metals basis , CAS No.244761-29-3

CAS: 244761-29-3 Cat. No.: L120347 Molecular Weight: 193.79 EC Number: 607-383-9

GRADE & PURITY ≥99% metals basis

Synonyms

Borate(1-), bis[ethanedioato(2-)-.kappa.O1,.kappa.O2]-, lithium, (T-4)- | L0287 | lithium;1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-2,3,7,8-tetrone | Lithium bis(ethanedioato)borate | SB66499 | Lithium bis(oxalato)borate, 99% metals basis | Lithium bis

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

LiBOB is a new and proprietary conductive salt for the use in high performance batteries like lithium batteries, lithium ion batteries and lithium polymer batteries. The new halide-free product may be used instead of traditional fluorinated compounds like LiPF6, LiBF4, Li-triflate, methanides, imides etc.

Lithium bis(oxalato)borate (LiBOB) is a class of electrolytic materials that can be used in the fabrication of lithium-ion batteries. Lithium-ion batteries consist of anode, cathode, and electrolyte with a charge-discharge cycle. These materials enable the formation of greener and sustainable batteries for electrical energy storage.

Specifications

Synonyms

Borate(1-), bis[ethanedioato(2-)-.kappa.O1, .kappa.O2]-, lithium, (T-4)- | L0287 | lithium;1, 4, 6, 9-tetraoxa-5-boranuidaspiro[4.4]nonane-2, 3, 7, 8-tetrone | Lithium bis(ethanedioato)borate | SB66499 | Lithium bis(oxalato)borate, 99% metals basis | Lithium bis

Specifications & Purity

≥99% metals basis

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99% metals basis

Names and Identifiers

• Pubchem Sid: 504769619
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769619
• Canonical Smiles: [Li+].[B-]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2
• IUPAC Name: lithium;1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-2,3,7,8-tetrone
• InChIKey: NVQAYVUCVASGDK-UHFFFAOYSA-N
• INCHI: 1S/C4BO8.Li/c6-1-2(7)11-5(10-1)12-3(8)4(9)13-5;/q-1;+1
• Isomeric SMILES: [Li+].[B-]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2
• WGK Germany: 3
• Molecular Weight: 193.79
• Reaxy-Rn: 9669348
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9669348&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Dioxaborolanes Oxacyclic compounds Organic metalloid salts Organic lithium salts Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - 1,3,2-dioxaborolane - Organic tetrahydroxyborate - Organic lithium salt - Oxacycle - Organic alkali metal salt - Organic metalloid salt - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble (soluble in) tetrahydrofuran, acetone, water
• Sensitivity: Hygroscopic
• Melt Point(°C): >300°C
• Molecular Weight: 193.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 193.985 Da
• Monoisotopic Mass: 193.985 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Xiaodong Liu, Guanyu Li, Feng Wu, Cunzhong Zhang.  (2023)  Effect of support salts on apparent performance of Li metal anode in Ethylene carbonate/Ethyl methyl carbonate solvent and dynamic mechanism analysis.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2023.142493]

2. Mengyuan Song, Changhao Tian, Chunguang Chen, Tao Huang, Aishui Yu.  (2023)  Effect of LiBOB content on electrochemical performance of Li–O2 batteries.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2023.232973]

3. Qiujun Wang, Pin Zhang, Weiqi Zhu, Zhaojin Li, Di Zhang, Huan Wang, Huilan Sun, Bo Wang, Shang-Sen Chi.  (2023)  Enabling good interfacial stability by dual-salt composite electrolyte for long cycle lithium metal batteries.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2023.232898]

4. Yurui Deng, Yuelei Pan, Zhongxin Zhang, Yangyang Fu, Lunlun Gong, Chengyuan Liu, Jiuzhong Yang, Heping Zhang, Xudong Cheng.  (2021)  Novel Thermotolerant and Flexible Polyimide Aerogel Separator Achieving Advanced Lithium-Ion Batteries.  ADVANCED FUNCTIONAL MATERIALS,  32  (4): (2106176).  [PMID:] [10.1002/adfm.202106176]

5. Qiankui Zhang, Kang Wang, Xianshu Wang, Yaotang Zhong, Mingzhu Liu, Xiang Liu, Kang Xu, Weizhen Fan, Le Yu, Weishan Li.  (2019)  Lithium Bis(oxalate)borate Reinforces the Interphase on Li-Metal Anodes.  ACS Applied Materials & Interfaces,      [PMID:31117455] [10.1021/acsami.9b04898]

6. Zhitao An, Wentao Li, Quan Pei, Yiting Tong, Chongxin Liu, Qingfeng Zhang, Shuhong Xie, Jing Chen.  (2024)  Excellent Stable Cycle Performance of Polyethylene Oxide-Based 3D Solid Dual-Salt Composite Electrolyte with Porous Polyimide Thin Films Host.  Advanced Materials Technologies,  9  (12): (2302168).  [PMID:] [10.1002/admt.202302168]

7. Guocheng Qi, Yunlong Wu, Yinghui Ding, Boming Zhang.  (2024)  Multifunctional performances of structural battery composite full-cells based on carbon fiber anode and LiFePO4 loaded carbon fiber cathode.  POLYMER TESTING,      [PMID:] [10.1016/j.polymertesting.2024.108523]

8. Yanan Li, Tingting Xiao, Shunchao Ma, Zhanxin Chen, Silin Chen, Yutong Yang, Yu Zhang, Jianli Cao, Yulong Liu, Lina Cong, Haiming Xie.  (2025)  Non-flammable, conductive, and stretchable organic-ionogel for solid-state polymer lithium metal batteries.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2025.116762]

9. Yuqing Gao, Yankui Mo, Shengguang Qi, Mianrui Li, Tongmei Ma, Li Du.  (2025)  Enhancing Ion Transport in Polymer Electrolytes by Regulating Solvation Structure via Hydrogen Bond Networks.  MOLECULES,  30  (11): (2474).  [PMID:40509359] [10.3390/molecules30112474]