ethyl 2,2,3,3,3-pentafluoropropanoate

• ChemBase ID: 9772
• Molecular Formular: C5H5F5O2
• Molecular Mass: 192.084016
• Monoisotopic Mass: 192.0209705
• SMILES: O=C(C(C(F)(F)F)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H5F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3
• InChIKey: DBOFMRQAMAZKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,3-pentafluoropropanoate
• IUPAC Traditional name: ethyl pentafluoropropionate
• Synonyms: Ethyl pentafluoropropionate; Pentafluoropropionic acid ethyl ester; ethyl 2,2,3,3,3-pentafluoropropanoate; PENTAFLUOROPROPIONIC ACID ETHYL ESTER; Ethyl pentafluoropropionate; Ethyl pentafluoropropanoate 98%; 五氟丙酸乙酯

Database IDs

• CAS Number: 426-65-3
• EC Number: 207-043-6
• MDL Number: MFCD00000431
• Beilstein Number: 1779789
• PubChem SID: 24857499; 160973079
• PubChem CID: 67928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1123276
• LogD (pH = 7.4): 2.1123276
• Log P: 2.1123276
• Molar Refractivity: 27.8396 cm^3
• Polarizability: 10.575482 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-74°C; 73-74°C; 75-76 °C(lit.); 75-76°C
• Flash Point: 1°C; 1°C(33°F); 2 °C; 35.6 °F
• Density: 1.299; 1.299 g/mL at 25 °C(lit.)
• Refractive Index: 1.3010; 1.3016; n20/D 1.301(lit.)
• Hydrophobicity(logP): 3.415

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; R:10
• Safety Statements: 16-23-26-33-37; 16-26-33-36; S:9-16-29
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Linear Formula: C2F5CO2C2H5

DETAILS

MP Biomedicals - 02156098

(Ethyl pentafluoropropionate)

MP Biomedicals - 05208190

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3250

Undergoes Wittig reaction to give 1-perfluoroalkylenol ethers, which are useful precursors to other fluorine containing molecules: JOC., 57, 3807 (1992).

Sigma Aldrich - 290920

Packaging
25 g in ampule

REFERENCES

• Perfluoroalkyl carboxylate esters undergo Wittig reactions with phosphorus ylides, leading to 1-perfluoroalkyl enol ethers, which are useful precursors of various fluorinated derivatives: J. Org. Chem., 57, 3807 (1992); Org. Synth., 75, 153 (1997). See Ethyl trifluoroacetate, A11520, for reaction scheme.