naphthalen-2-yl trifluoromethanesulfonate

• ChemBase ID: 149162
• Molecular Formular: C11H7F3O3S
• Molecular Mass: 276.2316896
• Monoisotopic Mass: 276.00679974
• SMILES: c1ccc2cc(ccc2c1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H7F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
• InChIKey: MDWRQYBWVTXIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: naphthalen-2-yl trifluoromethanesulfonate
• Synonyms: 2-Naphthyl triflate; 2-Naphthyl trifluoromethanesulfonate; 2-三氟甲磺酸萘酯; 2-萘基三氟甲磺酸酯

Database IDs

• CAS Number: 3857-83-8
• MDL Number: MFCD00192341
• PubChem SID: 162243330; 24866643
• PubChem CID: 4546341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.173433
• LogD (pH = 7.4): 4.173433
• Log P: 4.173433
• Molar Refractivity: 57.692 cm^3
• Polarizability: 23.81622 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• 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 2

Product Information

• Purity: 97%
• Linear Formula: CF3SO3C10H7

DETAILS

Sigma Aldrich - 425575

Packaging
2 g in glass bottle