1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one

• ChemBase ID: 96406
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: O=C(C(F)(F)F)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-15-8-4-2-7(3-5-8)6-9(14)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: YLMHLXFFVYFSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
• Synonyms: 3-(4-Methoxyphenyl)-1,1,1-trifluoropropan-2-one; 4-[(Trifluoroacetyl)methyl]anisole; 3-(4-Methoxyphenyl)-1,1,1-trifluoroacetone

Database IDs

• CAS Number: 22102-10-9
• MDL Number: MFCD01764734
• PubChem SID: 162083055
• PubChem CID: 2781456

CALCULATED PROPERTIES

• Acid pKa: 9.171154
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9151845
• LogD (pH = 7.4): 2.9079876
• Log P: 2.915277
• Molar Refractivity: 48.3901 cm^3
• Polarizability: 17.841381 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant