1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 9888
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: FC(F)(F)c1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3
• InChIKey: HHAISVSEJFEWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 4-trifluormethyl-acetophenon; p-(trifluoromethyl)benzoyl
• Synonyms: 4-Acetylbenzotrifluoride; 4′-(Trifluoromethyl)acetophenone; 1-[4-(Trifluoromethyl)phenyl]ethan-1-one; 4'-(Trifluoromethyl)acetophenone 98%; 4'-(Trifluoromethyl)acetophenone; 4'-(Trifluoromethyl)acetophenone; 1-(4-(Trifluoromethyl)phenyl)ethanone; 1-[4-(trifluoromethyl)phenyl]ethanone; 1-[4-(Trifluoromethyl)phenyl]ethanone; (4-Trifluoromethylphenyl) Methyl Ketone; 1-(4-Trifluoromethylphenyl)ethanone; 1-Acetyl-4-(trifluoromethyl)benzene; 1-[4-(Trifluoromethyl)phenyl]-1-ethanone; NSC 88346; p-(Trifluoromethyl)acetophenone; 对三氯甲基苯乙酮; 4′-(三氟甲基)苯乙酮; 4'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 709-63-7
• EC Number: 211-913-0
• MDL Number: MFCD00000401
• Beilstein Number: 1870425
• PubChem SID: 24889555; 160973195; 24853958
• PubChem CID: 69731

CALCULATED PROPERTIES

• Acid pKa: 16.060461
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4087417
• LogD (pH = 7.4): 2.4087417
• Log P: 2.4087417
• Molar Refractivity: 42.4345 cm^3
• Polarizability: 15.243809 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C; 29-35°C; 30-33 °C(lit.); 30-33°C
• Boiling Point: 79-80 °C/8 mmHg(lit.); 79-80°C; 79-80°C/8mm; 83-85°C/9mm
• Flash Point: 183.2 °F; 84 °C; 84°C; 84°C(183°F)
• Density: 0.924
• Refractive Index: 1.4604; 1.4620
• Hydrophobicity(logP): 2.596

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: CF3C6H4COCH3

DETAILS

Sigma Aldrich - 233188

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - T791025

A labelled acetophenone with selective antimycobacterial activity.

REFERENCES

• Parkinson, A., et al.: J. Biol. Chem., 261, 11487 (1986)
• Ko, H., et al.: Bioorg. Med. Chem., 11, 105 (1986)