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

• ChemBase ID: 810714
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(C(=O)C)Oc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: CC(=O)COc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-7(14)6-15-8-3-2-4-9(5-8)16-10(11,12)13/h2-5H,6H2,1H3
• InChIKey: KMRXDACPVOJJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060803-06-6

CALCULATED PROPERTIES

• Acid pKa: 18.275555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.054295
• LogD (pH = 7.4): 3.054295
• Log P: 3.054295
• Molar Refractivity: 45.2272 cm^3
• Polarizability: 18.618519 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%