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

• ChemBase ID: 69986
• Molecular Formular: C10H5BrF3NO
• Molecular Mass: 292.0520096
• Monoisotopic Mass: 290.95066045
• SMILES: n1c(cc(c2cccc(c12)Br)O)C(F)(F)F
• Canonical SMILES: Brc1cccc2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
• InChIKey: WVDMDQACCBVSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 8-bromo-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 8-Bromo-4-hydroxy-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 59108-43-9
• MDL Number: MFCD00174291
• PubChem SID: 162035711
• PubChem CID: 2821877

CALCULATED PROPERTIES

• Acid pKa: 9.530325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8597467
• LogD (pH = 7.4): 3.856642
• Log P: 3.8597865
• Molar Refractivity: 55.1847 cm^3
• Polarizability: 21.66465 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%