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

• ChemBase ID: 94233
• Molecular Formular: C10H5BrF3NO
• Molecular Mass: 292.0520096
• Monoisotopic Mass: 290.95066045
• SMILES: n1c(cc(c2c1ccc(c2)Br)O)C(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)c(O)cc(n2)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3NO/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-4H,(H,15,16)
• InChIKey: HIBGBUAHZUWVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 6-bromo-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 6-Bromo-4-hydroxy-2-(trifluoromethyl)quinoline 95+%

Database IDs

• CAS Number: 1701-22-0
• MDL Number: MFCD00153078
• PubChem SID: 162080888
• PubChem CID: 278841

CALCULATED PROPERTIES

• Acid pKa: 10.247885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8597786
• LogD (pH = 7.4): 3.8591821
• Log P: 3.8597865
• Molar Refractivity: 55.1847 cm^3
• Polarizability: 21.656878 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >290°C

Safety Information

• Storage Warning: Irritant