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

• ChemBase ID: 7483
• Molecular Formular: C10H5F4NO
• Molecular Mass: 231.1464128
• Monoisotopic Mass: 231.03072667
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)C(F)(F)F
• InChI: InChI=1S/C10H5F4NO/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-4H,(H,15,16)
• InChIKey: FNDABQIPEQHTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 6-Fluoro-4-hydroxy-2-(trifluoromethyl)quinoline 97%; 6-Fluoro-4-hydroxy-2-(trifluoromethyl)quinoline; 6-Fluoro-2-(trifluoroMethyl)quinolin-4-ol

Database IDs

• CAS Number: 31009-34-4
• MDL Number: MFCD00276582
• PubChem SID: 160970790
• PubChem CID: 285540

CALCULATED PROPERTIES

• Acid pKa: 9.594886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2337012
• LogD (pH = 7.4): 3.2310238
• Log P: 3.2337358
• Molar Refractivity: 47.7783 cm^3
• Polarizability: 18.439964 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-263°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%