pentafluorophenyl 2,2,2-trifluoroacetate

• ChemBase ID: 100382
• Molecular Formular: C8F8O2
• Molecular Mass: 280.0716256
• Monoisotopic Mass: 279.977055
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8F8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16
• InChIKey: VCQURUZYYSOUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: pentafluorophenyl 2,2,2-trifluoroacetate
• Synonyms: Trifluoroacetic acid pentafluorophenyl ester; Pentafluorophenyl trifluoroacetate; Pentafluorophenyl trifluoroacetate; Pentafluorophenyl trifluoroacetate; Trifluoroacetic acid pentafluorophenyl ester; Perfluorophenyl 2,2,2-trifluoroacetate; 五氟苯基三氟乙酸酯; 五氟苯基三氟乙酸酯; 三氟乙酸五氟苯酯

Database IDs

• CAS Number: 14533-84-7
• MDL Number: MFCD00134438
• Beilstein Number: 2003848
• PubChem SID: 162086385; 24863490
• PubChem CID: 4327891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.426345
• LogD (pH = 7.4): 3.426345
• Log P: 3.426345
• Molar Refractivity: 39.2826 cm^3
• Polarizability: 14.340223 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-123 °C(lit.); 122-123°C; 128-133 °C(lit.); 80°C
• Flash Point: 125.6 °F; 52 °C; 52°C°C; 52°C(126°F)
• Density: 1.625 g/mL at 20 °C(lit.); 1.63; 1.63 g/mL at 25 °C(lit.)
• Refractive Index: 1.368; n20/D 1.368(lit.); n20/D 1.369

Safety Information

• Storage Warning: Flammable/Irritant/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3

Product Information

• Purity: ≥95.0% (GC); 95+%; 98%; 98+%
• Grade: purum
• Linear Formula: CF3CO2C6F5
• Empirical Formula (Hill Notation): C8F8O2

DETAILS

Sigma Aldrich - 377074

Other Notes
may contain a small amount of pentafluorophenol
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 91725

Other Notes
Reagent for the activation of carboxylic acids as pentafluorophenyl esters1; Simultaneous protection (trifluoroacetyl) and activation (pentafluorophenyl) of amino (thio) acids2