2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 7726
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1cc(ccc1F)C(=O)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
• InChIKey: LUKLMXJAEKXROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-fluorophenyl)ethanone
• Synonyms: 1-(4-Fluorophenyl)-2,2,2-trifluoroethan-1-one; 2,2,2,4'-Tetrafluoroacetophenone 99%; α,α,α,4-Tetrafluoroacetophenone; 2,2,2,4′-Tetrafluoroacetophenone; 2,2,2,4'-Tetrafluoroacetophenone; 4′-氟-2,2,2-三氟苯乙酮; 2,2,2,4′-四氟苯乙酮

Database IDs

• CAS Number: 655-32-3
• EC Number: 211-509-4
• MDL Number: MFCD00042393
• Beilstein Number: 1872824
• PubChem SID: 24888863; 24865090; 160971033
• PubChem CID: 69564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.805924
• LogD (pH = 7.4): 2.805924
• Log P: 2.805924
• Molar Refractivity: 37.6874 cm^3
• Polarizability: 13.392521 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-27 °C(lit.); 24-27°C
• Boiling Point: 66-67 °C/34 mmHg(lit.); 66-67°C/34mm
• Flash Point: 32 °C; 32°C; 89.6 °F
• Density: 1.37 g/mL at 25 °C(lit.); 1.370
• Refractive Index: 1.448; 1.4480; n20/D 1.448(lit.)

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE; Irritant/Flammable
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: FC6H4COCF3

DETAILS

Sigma Aldrich - 402478

Packaging
1, 10 g in glass bottle