phenyl trifluoromethanesulfonate

• ChemBase ID: 150424
• Molecular Formular: C7H5F3O3S
• Molecular Mass: 226.1730096
• Monoisotopic Mass: 225.99114968
• SMILES: c1ccc(cc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1ccccc1)(F)F
• InChI: InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
• InChIKey: GRJHONXDTNBDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl trifluoromethanesulfonate
• IUPAC Traditional name: phenyl trifluoromethanesulfonate
• Synonyms: Phenyl triflate; Phenyl trifluoromethanesulfonate; 三氟甲磺酸苯酯; 苯基三氟甲烷磺酸酯

Database IDs

• CAS Number: 17763-67-6
• MDL Number: MFCD00192399
• PubChem SID: 162244585; 24866540
• PubChem CID: 548641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1839561
• LogD (pH = 7.4): 3.1839561
• Log P: 3.1839561
• Molar Refractivity: 41.2418 cm^3
• Polarizability: 16.66231 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C/60 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 1.396 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: C6H5SO3CF3

DETAILS

Sigma Aldrich - 423939

Packaging
5, 25 mL in glass bottle