Description

Lithium 4,5-dicyano-2-(trifluoromethyl)imidazolate (LiTDI) is a high-purity lithium salt designed for advanced electrochemical applications, particularly in lithium-ion battery electrolytes. With the molecular formula C₆F₃LiN₄ and CAS number 761441-54-7, this compound exhibits exceptional thermal and electrochemical stability, making it ideal for high-voltage battery systems. Its unique imidazolate structure, featuring cyano and trifluoromethyl functional groups, enhances ionic conductivity while suppressing undesirable side reactions. Available in ultra-dry powder form (≥99.5% purity), LiTDI is packaged under inert conditions to ensure long-term storage stability. Researchers and manufacturers value this material for its role in improving energy density, cycle life, and safety parameters in next-generation energy storage solutions.

Properties

• CAS Number: 761441-54-7
• Complexity: 297
• IUPAC Name: lithium;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile
• InChI: InChI=1S/C6F3N4.Li/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;/q-1;+1
• InChI Key: CVVIFWCYVZRQIY-UHFFFAOYSA-N
• Exact Mass: 192.02350894
• Molecular Formula: C6F3LiN4
• Molecular Weight: 192.1
• SMILES: [Li+].C(#N)C1=C(N=C([N-]1)C(F)(F)F)C#N
• Topological: 61.5
• Monoisotopic Mass: 192.02350894
• Synonyms: EC 691-963-1, Lithium 4,5-dicyano-2-(trifluoromethyl)imidazolate, 691-963-1, 761441-54-7, Lithium 4,5-dicyano-2-(trifluoromethyl)imidazol-1-ide, Lithium 4,5-dicyano-2-(trifluoromethyl)imidazole, LiTDI, MFCD18827480, CVVIFWCYVZRQIY-UHFFFAOYSA-N, DTXSID501020573, BS-52719, L0408, E83810, Lithium?2-trifluoromethyl-4,5-dicyanoimidazolide, lithium 4,5-dicyano-2-trifluoromethyl-imidazolide, 2-Trifluoromethyl-4,5-dicyanoimidazole lithium salt, lithium;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile

LiTDI serves as a key electrolyte additive for lithium-ion batteries, significantly improving high-voltage performance (>4.5V vs Li/Li⁺). It forms stable SEI layers on cathode surfaces while mitigating transition metal dissolution. The compound demonstrates particular efficacy in NMC and LNMO battery chemistries. Its low moisture sensitivity allows easier handling compared to conventional lithium salts. Emerging research also explores applications in solid-state electrolytes and supercapacitor systems.

Safety and Hazards

GHS Hazard Statements

• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (75%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H361d (25%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
• H412 (75%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P203, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Acute Tox. 3 (25%)
• Skin Irrit. 2 (25%)
• Eye Dam. 1 (75%)
• Eye Irrit. 2 (25%)
• Acute Tox. 3 (25%)
• Repr. 2 (25%)
• Aquatic Chronic 3 (75%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.