4-nitrophenyl trifluoromethanesulfonate

• ChemBase ID: 32054
• Molecular Formular: C7H4F3NO5S
• Molecular Mass: 271.1705696
• Monoisotopic Mass: 270.97622789
• SMILES: O(S(=O)(=O)C(F)(F)F)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)Oc1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C7H4F3NO5S/c8-7(9,10)17(14,15)16-6-3-1-5(2-4-6)11(12)13/h1-4H
• InChIKey: NDTIXHNCNLKURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl trifluoromethanesulfonate
• IUPAC Traditional name: 4-nitrophenyl trifluoromethanesulfonate
• Synonyms: 4-Nitrophenyl trifluoromethanesulfonate; 4-Nitrophenyl triflate; 4-Nitrophenyl trifluoromethanesulfonate; 4-Nitrophenyl trifluoromethanesulphonate 99%; 4-硝基苯三氟代甲烷; 4-硝基苯基三氟甲烷磺酸酯

Database IDs

• CAS Number: 17763-80-3
• MDL Number: MFCD00192354
• PubChem SID: 160995361; 24866551
• PubChem CID: 549870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1239405
• LogD (pH = 7.4): 3.1239405
• Log P: 3.1239405
• Molar Refractivity: 48.5665 cm^3
• Polarizability: 18.844143 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 50-54°C; 52-55 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Keep Cold; KEEP COLD, TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-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 3261 8/PG 3

Product Information

• Purity: 99%
• Linear Formula: CF3SO3C6H4NO2

DETAILS

Apollo Scientific Ltd - PC4316

Useful triflating agent

Sigma Aldrich - 424102

Packaging
5 g in glass bottle