1-[2,4-dihydroxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one

• ChemBase ID: 289076
• Molecular Formular: C11H11F3O3
• Molecular Mass: 248.1984496
• Monoisotopic Mass: 248.06602887
• SMILES: CC(C)C(=O)c1ccc(O)c(C(F)(F)F)c1O
• Canonical SMILES: CC(C(=O)c1ccc(c(c1O)C(F)(F)F)O)C
• InChI: InChI=1S/C11H11F3O3/c1-5(2)9(16)6-3-4-7(15)8(10(6)17)11(12,13)14/h3-5,15,17H,1-2H3
• InChIKey: NYFNJYJWOHQAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-dihydroxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[2,4-dihydroxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
• Synonyms: 1-(2,4-Dihydroxy-3-(trifluoromethyl)phenyl)-2-methylpropan-1-one

Database IDs

• CAS Number: 1204737-93-8
• MDL Number: MFCD11846155
• PubChem SID: 180674607
• PubChem CID: 53413969

CALCULATED PROPERTIES

• Acid pKa: 6.7687736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.672544
• LogD (pH = 7.4): 2.9861104
• Log P: 3.6951332
• Molar Refractivity: 55.5977 cm^3
• Polarizability: 20.249924 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%