3-[3-(trifluoromethyl)phenoxy]butan-2-one

• ChemBase ID: 42532
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: c1(cccc(c1)OC(C(=O)C)C)C(F)(F)F
• Canonical SMILES: CC(=O)C(Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3O2/c1-7(15)8(2)16-10-5-3-4-9(6-10)11(12,13)14/h3-6,8H,1-2H3
• InChIKey: RUTXCSFBVGGQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenoxy]butan-2-one
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenoxy]butan-2-one
• Synonyms: 3-[3-(Trifluoromethyl)phenoxy]-2-butanone; 3-[3-(Trifluoromethyl)phenoxy]butan-2-one

Database IDs

• MDL Number: MFCD00243674
• PubChem SID: 162047295
• PubChem CID: 2783083

CALCULATED PROPERTIES

• Acid pKa: 18.155592
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.069796
• LogD (pH = 7.4): 3.069796
• Log P: 3.069796
• Molar Refractivity: 52.6245 cm^3
• Polarizability: 19.624634 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68 °C @ 0.2mm Hg; 68°C/0.2mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%