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

• ChemBase ID: 9885
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: c1c(ccc(c1)C(=O)CC)C(F)(F)F
• Canonical SMILES: CCC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c1-2-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
• InChIKey: QFKOWENRSZZLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 4′-(Trifluoromethyl)propiophenone; 4'-(Trifluoromethyl)propiophenone; 4'-(Trifluoromethyl)propiophenone 97%; 4'-(Trifluoromethyl)propiophenone; 4′-(三氟甲基)苯丙酮; 4-三氟甲基苯丙酮

Database IDs

• CAS Number: 711-33-1
• MDL Number: MFCD00039231
• Beilstein Number: 1874014
• PubChem SID: 160973192; 24870587
• PubChem CID: 136554

CALCULATED PROPERTIES

• Acid pKa: 16.647272
• 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: 17.04102 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 36-37°C; 36-39 °C(lit.)
• Boiling Point: 216 °C(lit.); 216°C; 62°C/2mm; 83-84°C/0.6mm
• Flash Point: 210.2 °F; 98°C(208°F); 99 °C
• Density: 1.973

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
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CF3C6H4COC2H5

DETAILS

Sigma Aldrich - 469343

Packaging
5 g in glass bottle