1-trifluoromethanesulfonyl-1H-imidazole

• ChemBase ID: 12160
• Molecular Formular: C4H3F3N2O2S
• Molecular Mass: 200.1390296
• Monoisotopic Mass: 199.98673301
• SMILES: C(S(=O)(=O)n1ccnc1)(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)n1cncc1
• InChI: InChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)9-2-1-8-3-9/h1-3H
• InChIKey: YGABUCCNCBMODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-trifluoromethanesulfonyl-1H-imidazole
• IUPAC Traditional name: 1-trifluoromethanesulfonylimidazole
• Synonyms: N-Trifluoromethanesulfonyl imidazole; 1-[(Trifluoromethyl)sulphonyl]-1H-imidazole 97%; 1-(Trifluoromethylsulfonyl)imidazole; 1-(Trifluoromethanesulfonyl)imidazole; 1-(三氟甲基磺酰)咪唑; 1-(三氟甲烷磺酰)咪唑

Database IDs

• CAS Number: 29540-81-6
• EC Number: 249-686-5
• MDL Number: MFCD00037891
• Beilstein Number: 912561
• PubChem SID: 160975467; 24889546
• PubChem CID: 97300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7653794
• LogD (pH = 7.4): 0.7778711
• Log P: 0.7780343
• Molar Refractivity: 32.3345 cm^3
• Polarizability: 13.070412 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-21 °C; 19-21°C
• Density: 1.525; 1.525 g/mL at 20 °C(lit.)
• Refractive Index: 1.416; 1.4180; n20/D 1.416

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (RT); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C4H3F3N2O2S

DETAILS

Sigma Aldrich - 91739

Other Notes
Electrophilic trifyl source. Review1; Preparation of vinyltriflates. Review2
Packaging
1 mL in glass bottle