1-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 9883
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: FC(F)(F)c1c(C(=O)C)cccc1
• Canonical SMILES: CC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3
• InChIKey: FYDUUODXZQITBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: o-(trifluoromethyl)benzoyl; 1-[2-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2'-(Trifluoromethyl)acetophenone; 2'-(Trifluoromethyl)acetophenone 98%; 1-(2-(Trifluoromethyl)phenyl)ethanone; 2′-(Trifluoromethyl)acetophenone; 2-Acetylbenzotrifluoride; 2'-(Trifluoromethyl)acetophenone; 1-[2-(trifluoromethyl)phenyl]ethan-1-one; 2′-(三氟甲基)苯乙酮; 2'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 17408-14-9
• EC Number: 241-434-2
• MDL Number: MFCD00000378
• Beilstein Number: 2259035
• PubChem SID: 160973190; 24853956
• PubChem CID: 87095

CALCULATED PROPERTIES

• Acid pKa: 15.570298
• 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: 15.24498 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15-17°C; 15-17°C
• Boiling Point: 163-164°C; 163-165°C
• Flash Point: 183.2 °F; 84 °C; 84°C; 84°C(183°F)
• Density: 1.255; 1.255 g/mL at 25 °C(lit.)
• Refractive Index: 1.4584; 1.4595; n20/D 1.4584(lit.)
• 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: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97+%; 98%; 99%
• Linear Formula: CF3C6H4COCH3

DETAILS

Sigma Aldrich - 233153

Packaging
5 g in glass bottle