2,2,2-trifluoro-1-(pentafluorophenyl)ethan-1-one

• ChemBase ID: 15279
• Molecular Formular: C8F8O
• Molecular Mass: 264.0722256
• Monoisotopic Mass: 263.98214038
• SMILES: c1(c(c(c(c(c1F)C(=O)C(F)(F)F)F)F)F)F
• Canonical SMILES: O=C(C(F)(F)F)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8F8O/c9-2-1(7(17)8(14,15)16)3(10)5(12)6(13)4(2)11
• InChIKey: IIDKLGQPNPUKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pentafluorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pentafluorophenyl)ethanone
• Synonyms: Perfluoroacetophenone; Octafluoroacetophenone; 1-(Pentafluorophenyl)-2,2,2-trifluoroethan-1-one; Octafluoroacetophenone; 八氟甲基苯基酮

Database IDs

• CAS Number: 652-22-2
• MDL Number: MFCD00216596
• PubChem SID: 160978586; 24867081
• PubChem CID: 136467

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3767316
• LogD (pH = 7.4): 3.3767316
• Log P: 3.3767316
• Molar Refractivity: 38.553 cm^3
• Polarizability: 13.506137 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131 °C(lit.); 130-131°C
• Flash Point: 136.4 °F; 58 °C; 58°C
• Density: 1.609; 1.609 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.394(lit.)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C6F5COCF3

DETAILS

Sigma Aldrich - 432237

Packaging
1 g in glass bottle