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

• ChemBase ID: 9882
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: c1ccc(c(c1)C(=O)CC)C(F)(F)F
• Canonical SMILES: CCC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c1-2-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6H,2H2,1H3
• InChIKey: PUSBIOFSWWHNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 2'-(Trifluoromethyl)propiophenone; 2'-(Trifluoromethyl)propiophenone 97%; 2'-(Trifluoromethyl)propiophenone; 2′-(Trifluoromethyl)propiophenone; 2'-(三氟甲基)苯丙酮; 2′-(三氟甲基)苯丙酮

Database IDs

• CAS Number: 16185-96-9
• MDL Number: MFCD00013557
• Beilstein Number: 2263292
• PubChem SID: 24878357; 160973189
• PubChem CID: 140040

CALCULATED PROPERTIES

• Acid pKa: 16.15724
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1092777
• LogD (pH = 7.4): 3.1092777
• Log P: 3.1092777
• Molar Refractivity: 47.0614 cm^3
• Polarizability: 17.04221 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/20mm; 219-220 °C(lit.); 220°C
• Flash Point: 101°C(213°F)
• Density: 1.214; 1.214 g/mL at 25 °C(lit.)
• Refractive Index: 1.4598; 1.4600; n20/D 1.461(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4COC2H5

DETAILS

Sigma Aldrich - 538760

Packaging
1, 5 g in glass bottle