2-(trifluoromethanesulfonyloxy)phenyl trifluoromethanesulfonate

• ChemBase ID: 148302
• Molecular Formular: C8H4F6O6S2
• Molecular Mass: 374.2341792
• Monoisotopic Mass: 373.93534917
• SMILES: c1ccc(c(c1)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1ccccc1OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6O6S2/c9-7(10,11)21(15,16)19-5-3-1-2-4-6(5)20-22(17,18)8(12,13)14/h1-4H
• InChIKey: XISAIQHXAICQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethanesulfonyloxy)phenyl trifluoromethanesulfonate
• IUPAC Traditional name: 2-(trifluoromethanesulfonyloxy)phenyl trifluoromethanesulfonate
• Synonyms: Catechol bis(trifluoromethanesulfonate); 儿茶酚二(三氟甲磺酸)

Database IDs

• CAS Number: 17763-91-6
• MDL Number: MFCD00274274
• PubChem SID: 162242478; 24868715
• PubChem CID: 4578029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3946667
• LogD (pH = 7.4): 4.3946667
• Log P: 4.3946667
• Molar Refractivity: 56.4256 cm^3
• Polarizability: 23.608839 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40 °C(lit.)
• Boiling Point: 92-95 °C/1 mmHg(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: 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: 98%
• Linear Formula: 1,2-(CF3SO3)2C6H4

DETAILS

Sigma Aldrich - 452637

Packaging
100 mg in glass bottle