1,1,1-trifluoro-N-(pyridin-2-yl)-N-trifluoromethanesulfonylmethanesulfonamide

• ChemBase ID: 97149
• Molecular Formular: C7H4F6N2O4S2
• Molecular Mass: 358.2380792
• Monoisotopic Mass: 357.95166794
• SMILES: n1c(cccc1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)N(S(=O)(=O)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C7H4F6N2O4S2/c8-6(9,10)20(16,17)15(5-3-1-2-4-14-5)21(18,19)7(11,12)13/h1-4H
• InChIKey: DXLQEJHUQKKSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-(pyridin-2-yl)-N-trifluoromethanesulfonylmethanesulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-(pyridin-2-yl)-N-trifluoromethanesulfonylmethanesulfonamide
• Synonyms: 2-[N,N-Bis(trifluoromethylsulfonyl)amino]pyridine; N,N-Bis(trifluoromethylsulfonyl)-2-pyridylamine; N-(2-Pyridyl)bis(trifluoromethanesulfonimide); N-(Pyridin-2-yl)triflimide; 2-{Bis[(trifluoromethyl)sulphonyl]amino}pyridine; 2-[N,N-Bis(trifluoromethanesulfonyl)amino]pyridine; N-(2-Pyridyl)triflimide; 2-[N,N-Bis(trifluoromethylsulfonyl)amino]pyridine; 2-[N,N-双(三氟甲基磺酰)氨基]吡啶; N,N-双(三氟甲基磺酰基)-2-吡啶胺; 2-[N,正双(三氟甲烷磺酰)氨基]吡啶; 2-[N,N-双(三氟甲烷烷磺酰)氨基]吡啶

Database IDs

• CAS Number: 145100-50-1
• MDL Number: MFCD00191834
• Beilstein Number: 5832565
• PubChem SID: 24865207; 162083762
• PubChem CID: 534172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4236386
• LogD (pH = 7.4): 3.4236386
• Log P: 3.4236386
• Molar Refractivity: 54.9655 cm^3
• Polarizability: 22.459612 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41°C; 40-42 °C(lit.); 40-42°C
• Boiling Point: 80-90 °C/0.25 mmHg(lit.); 97°C/2mm; 97°C/2mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C7H4F6N2O4S2

DETAILS

Apollo Scientific Ltd - PC4064

Triflating reagent

Sigma Aldrich - 403636

Packaging
5 g in glass bottle

REFERENCES

• Reactive triflating agent for conversion of lithium enolates of ketones to vinyl triflates: Tetrahedron Lett., 33, 6299 (1992). Compare 2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine, L16929.