lithium(1+) ion 4,5-dicyano-2-(trifluoromethyl)-1H-imidazol-1-ide

• ChemBase ID: 297249
• Molecular Formular: C6F3LiN4
• Molecular Mass: 192.0272096
• Monoisotopic Mass: 192.02351023
• SMILES: C(#N)c1nc([n-]c1C#N)C(F)(F)F.[Li+]
• Canonical SMILES: N#Cc1nc([n-]c1C#N)C(F)(F)F.[Li+]
• InChI: InChI=1S/C6F3N4.Li/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;/q-1;+1
• InChIKey: CVVIFWCYVZRQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 4,5-dicyano-2-(trifluoromethyl)-1H-imidazol-1-ide
• IUPAC Traditional name: lithium(1+) ion 4,5-dicyano-2-(trifluoromethyl)-1H-imidazol-1-ide
• Synonyms: LiTDI; Lithium 4,5-dicyano-2-(trifluoromethyl)imidazole; 4,5-二氰基-2-(三氟甲基)咪唑

Database IDs

• MDL Number: MFCD18827480
• PubChem SID: 180682780
• PubChem CID: 73995168

CALCULATED PROPERTIES

• Acid pKa: 5.271407
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7798751
• LogD (pH = 7.4): 0.23884176
• Log P: 1.1282129
• Molar Refractivity: 36.0231 cm^3
• Polarizability: 12.187552 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%