1-[3-(trifluoromethyl)phenoxy]propan-2-one

• ChemBase ID: 810713
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(C(=O)C)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: CC(=O)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-7(14)6-15-9-4-2-3-8(5-9)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: LFGYKNVJPGEVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenoxy]propan-2-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenoxy]propan-2-one
• Synonyms: 1-(3-TRIFLUOROMETHYLPHENOXY)-2-PROPANONE

Database IDs

• CAS Number: 117322-88-0

CALCULATED PROPERTIES

• Acid pKa: 18.275091
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5010319
• LogD (pH = 7.4): 2.5010319
• Log P: 2.5010319
• Molar Refractivity: 48.1306 cm^3
• Polarizability: 17.827374 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%