2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 12131
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1cc(cc(c1)C(=O)C(F)(F)F)F
• Canonical SMILES: Fc1cccc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
• InChIKey: NQSPTMFCJGKOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-fluorophenyl)ethanone
• Synonyms: α,α,α,3-Tetrafluoroacetophenone; 2,2,2,3′-Tetrafluoroacetophenone; 2,2,2,3'-Tetrafluoroacetophenone; 1-(3-Fluorophenyl)-2,2,2-trifluoroethan-1-one; 2,2,2,3'-Tetrafluoroacetophenone 99%; α,α,α,3-四氟苯乙酮; 2,2,2,3′-四氟苯乙酮

Database IDs

• CAS Number: 708-64-5
• EC Number: 211-903-6
• MDL Number: MFCD00039236
• Beilstein Number: 1872788
• PubChem SID: 24865110; 160975438
• PubChem CID: 69723

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: 13.393145 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79 °C/50 mmHg(lit.); 79°C/50mm
• Flash Point: 17 °C; 17°C; 62.6 °F
• Density: 1.372; 1.372 g/mL at 25 °C(lit.)
• Refractive Index: 1.448; 1.4503; n20/D 1.444(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: true
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: 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 1224 3/PG 2

Product Information

• Purity: 99%
• Linear Formula: FC6H4COCF3

DETAILS

Sigma Aldrich - 402702

Packaging
10 g in glass bottle