6-(trifluoromethoxy)quinolin-4-ol

• ChemBase ID: 9175
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1(ccc2c(c1)c(ccn2)O)OC(F)(F)F
• Canonical SMILES: Oc1ccnc2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
• InChIKey: LFCAVZDSLWEEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)quinolin-4-ol
• IUPAC Traditional name: 6-(trifluoromethoxy)quinolin-4-ol
• Synonyms: 6-(Trifluoromethoxy)-4-quinolinol; 6-(Trifluoromethoxy)quinolin-4-ol; 4-Hydroxy-6-(trifluoromethoxy)quinoline 97%

Database IDs

• CAS Number: 175203-87-9
• MDL Number: MFCD00219858
• PubChem SID: 160972482
• PubChem CID: 2775104

CALCULATED PROPERTIES

• Acid pKa: 10.617838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2577283
• LogD (pH = 7.4): 3.258179
• Log P: 3.2584467
• Molar Refractivity: 45.0305 cm^3
• Polarizability: 19.3638 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-236°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%