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

• ChemBase ID: 9887
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: c1cc(cc(c1)C(=O)CC)C(F)(F)F
• Canonical SMILES: CCC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3
• InChIKey: UBTPNKXHYILGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 3'-(Trifluoromethyl)propiophenone; 3'-(Trifluoromethyl)propiophenone 97%; 3′-(Trifluoromethyl)propiophenone; 3'-(Trifluoromethyl)propiophenone; 3′-(三氟甲基)苯丙酮; 3-(三氟甲基)苯丙酮

Database IDs

• CAS Number: 1533-03-5
• MDL Number: MFCD00039227
• Beilstein Number: 2101539
• PubChem SID: 24878351; 160973194
• PubChem CID: 137064

CALCULATED PROPERTIES

• Acid pKa: 16.551193
• 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: 17.041157 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19°C; 18-19°C
• Boiling Point: 216-217 °C(lit.); 216-217°C; 72-73°C/5mm
• Flash Point: 108°C(226°F)
• Density: 1.202; 1.202 g/mL at 25 °C(lit.)
• Refractive Index: 1.4596; n20/D 1.4620(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: CF3C6H4COCH2CH3

DETAILS

Sigma Aldrich - 538698

Packaging
5 g in glass bottle