1,1,1-trifluoro-N-lithio-N-trifluoromethanesulfonylmethanesulfonamide

• ChemBase ID: 12001
• Molecular Formular: C2F6LiNO4S2
• Molecular Mass: 287.0871192
• Monoisotopic Mass: 286.93329836
• SMILES: N(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)[Li]
• Canonical SMILES: [Li]N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C2F6NO4S2.Li/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q-1;+1
• InChIKey: QSZMZKBZAYQGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-lithio-N-trifluoromethanesulfonylmethanesulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-lithio-N-trifluoromethanesulfonylmethanesulfonamide
• Synonyms: Lithium bis(trifluoromethanesulfonyl)imide; Lithium bis(trifluoromethanesulphonyl)imide 99%; Bis(trifluoromethylsulfonyl)amine lithium salt; Lithium bistrifluoromethanesulfonimidate; Bis(trifluoromethane)sulfonimide lithium salt; 双(三氟甲基磺酰)胺 锂盐; 双三氟甲烷磺酰亚胺锂; 双(三氟甲烷)磺酰亚胺 锂盐

Database IDs

• CAS Number: 90076-65-6
• EC Number: 415-300-0
• MDL Number: MFCD00210017
• Beilstein Number: 6625414
• PubChem SID: 24878293; 24849215; 24868486; 160975308
• PubChem CID: 3816071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8436
• LogD (pH = 7.4): 2.8436
• Log P: 2.8436
• Molar Refractivity: 31.3346 cm^3
• Polarizability: 15.299877 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226°C; 234-238 °C(lit.)

Safety Information

• Storage Warning: Harmful/Corrosive/Moisture Sensitive; MOISTURE SENSITIVE, TOXIC, CORROSIVE
• European Hazard Symbols: Toxic (T)
• UN Number: 2923
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 24/25-34-48/22-52/53
• Safety Statements: 22-26-36/37/39-45-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H314-H373-H412
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 2

Product Information

• Purity: ≥99.0% (19F-NMR); 99.95% trace metals basis
• Grade: puriss.
• Impurities: ≤1% water
• Linear Formula: CF3SO2NLiSO2CF3

DETAILS

Sigma Aldrich - 15224

Other Notes
Electrolyte suitable for lithium batteries showing very high conductivity1,2,3

Sigma Aldrich - 544094

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 449504

Application
Used in the preparation of a chiral imidazolium salt via anion metathesis of the corresponding triflate.1
Used in the preparation of electrolytes for lithium batteries and novel rare-earth Lewis acid catalysts.
Other Notes
For a review on fluorine containing nitrogen acids, see Coordination Chemistry Reviews.2
Packaging
10, 50 g in glass bottle