6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 6735
• Molecular Formular: C11H5F6NO2
• Molecular Mass: 297.1533192
• Monoisotopic Mass: 297.02244773
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)OC(F)(F)F
• Canonical SMILES: Oc1cc(nc2c1cc(cc2)OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-3-5(20-11(15,16)17)1-2-7(6)18-9/h1-4H,(H,18,19)
• InChIKey: FOSLEIYRFCRULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 4-Hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline 97%; 6-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol; 4-Hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 125647-79-2
• MDL Number: MFCD00276584
• PubChem SID: 160970042
• PubChem CID: 2775106

CALCULATED PROPERTIES

• Acid pKa: 9.66722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5221143
• LogD (pH = 7.4): 4.519848
• Log P: 4.5221457
• Molar Refractivity: 50.6322 cm^3
• Polarizability: 20.920244 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-232°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%