ethyl trifluoromethanesulfonate

• ChemBase ID: 8248
• Molecular Formular: C3H5F3O3S
• Molecular Mass: 178.1302096
• Monoisotopic Mass: 177.99114968
• SMILES: O(S(=O)(=O)C(F)(F)F)CC
• Canonical SMILES: CCOS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3
• InChIKey: UVECLJDRPFNRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl trifluoromethanesulfonate
• IUPAC Traditional name: ethyl trifluoromethanesulfonate
• Synonyms: Ethyl trifluoromethanesulfonate; Ethyl trifluoromethanesulfonate; Ethyl triflate; Ethyl trifluoromethanesulphonate 99%; Trifluoromethanesulfonic acid ethyl ester; 三氟甲烷磺酸乙酯

Database IDs

• CAS Number: 425-75-2
• EC Number: 207-037-3
• MDL Number: MFCD00000410
• Beilstein Number: 1770746
• PubChem SID: 160971555; 24854812; 24889543
• PubChem CID: 67924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8828057
• LogD (pH = 7.4): 1.8828057
• Log P: 1.8828057
• Molar Refractivity: 26.2128 cm^3
• Polarizability: 11.13455 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C(lit.); 115°C; 115-118°C; 118-120°C
• Flash Point: 35 °C; 35°C; 35°C(95°F); 95 °F
• Density: 1.374; 1.374 g/mL at 25 °C(lit.)
• Refractive Index: 1.3356; 1.336; 1.3375; n20/D 1.336(lit.); n20/D 1.337

Safety Information

• Storage Warning: Flammable/Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon; Moisture Sensitive; TOXIC, FLAMMABLE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; 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 2920 8/PG 2

Product Information

• Purity: ≥99.0%; ≥99.0% (GC); 95+%; 99%
• Grade: for GC derivatization
• Linear Formula: CF3SO2OC2H5

DETAILS

Sigma Aldrich - 246530

Packaging
1, 5, 25 g in ampule

Sigma Aldrich - 91734

Other Notes
Powerful ethylating agent1; review2