2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 97316
• Molecular Formular: C9H4F6O
• Molecular Mass: 242.1178792
• Monoisotopic Mass: 242.01663407
• SMILES: FC(c1cccc(c1)C(=O)C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4H
• InChIKey: MDCHHRZBYSSONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2,2,2-Trifluoro-3′-(trifluoromethyl)acetophenone; 3-(Trifluoroacetyl)benzotrifluoride; 1-[(Trifluoromethyl)phenyl]-2,2,2-trifluoroethan-1-one; 2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone 98%; 2,2,2-三氟-3′-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 721-37-9
• MDL Number: MFCD00061275
• PubChem SID: 24863082; 162083926
• PubChem CID: 136559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5410705
• LogD (pH = 7.4): 3.5410705
• Log P: 3.5410705
• Molar Refractivity: 43.4447 cm^3
• Polarizability: 15.1712885 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-67 °C/24 mmHg(lit.); 65-67°C/24mm
• Flash Point: 138.2 °F; 59 °C; 59°C
• Density: 1.418; 1.418 g/mL at 25 °C(lit.)
• Refractive Index: 1.451; n20/D 1.415(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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: 98%
• Linear Formula: CF3C6H4COCF3

DETAILS

Sigma Aldrich - 370630

Packaging
5 g in glass bottle