8-methoxy-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 43003
• Molecular Formular: C11H8F3NO2
• Molecular Mass: 243.1819296
• Monoisotopic Mass: 243.05071316
• SMILES: c12c(nc(cc1O)C(F)(F)F)c(ccc2)OC
• Canonical SMILES: COc1cccc2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO2/c1-17-8-4-2-3-6-7(16)5-9(11(12,13)14)15-10(6)8/h2-5H,1H3,(H,15,16)
• InChIKey: PJTJOLUVQOIHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 8-methoxy-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 4-Hydroxy-8-methoxy-2-(trifluoromethyl)quinoline 97%; 8-Methoxy-2-(trifluoromethyl)-4-quinolinol

Database IDs

• CAS Number: 41192-84-1
• MDL Number: MFCD01862071
• PubChem SID: 162047766
• PubChem CID: 618184

CALCULATED PROPERTIES

• Acid pKa: 9.907053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9333458
• LogD (pH = 7.4): 2.9320376
• Log P: 2.9333627
• Molar Refractivity: 54.0251 cm^3
• Polarizability: 21.164154 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%