1-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 9884
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: c1cc(cc(c1)C(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3
• InChIKey: ABXGMGUHGLQMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]ethanone; m-(trifluoromethyl)benzoyl
• Synonyms: 3'-(Trifluoromethyl)acetophenone 98%; 3'-(Trifluoromethyl)acetophenone; 3-Acetylbenzotrifluoride; 3′-(Trifluoromethyl)acetophenone; m-TRIFLUOROMETHYLACETOPHENONE; 1-[3-(trifluoromethyl)phenyl]ethan-1-one; 3'-(Trifluoromethyl)acetophenone; 间三氟甲基苯乙酮; 3′-(三氟甲基)苯乙酮; 3'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 349-76-8
• EC Number: 206-490-4
• MDL Number: MFCD00000391
• Beilstein Number: 640151
• PubChem SID: 24853957; 24889551; 160973191
• PubChem CID: 67682

CALCULATED PROPERTIES

• Acid pKa: 15.96432
• 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: 15.243944 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Boiling Point: 198-200 °C(lit.); 198-200°C; 198-200°C
• Flash Point: 174.2 °F; 79 °C; 83°C; 83°C(181°F)
• Density: 1.235; 1.235 g/mL at 25 °C(lit.); 1.260
• Refractive Index: 1.4611; 1.4617; 1.4625; n20/D 1.4611(lit.); n20/D 1.462
• Hydrophobicity(logP): 2.596

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 是
• 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: ≥98.0% (GC); 95%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CF3C6H4COCH3

DETAILS

MP Biomedicals - 05219342

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 233161

Packaging
1, 5, 25 g in glass bottle