8-bromo-5-(trifluoromethoxy)quinoline

• ChemBase ID: 796852
• Molecular Formular: C10H5BrF3NO
• Molecular Mass: 292.0520096
• Monoisotopic Mass: 290.95066045
• SMILES: c1c(c2c(c(c1)OC(F)(F)F)cccn2)Br
• Canonical SMILES: Brc1ccc(c2c1nccc2)OC(F)(F)F
• InChI: InChI=1S/C10H5BrF3NO/c11-7-3-4-8(16-10(12,13)14)6-2-1-5-15-9(6)7/h1-5H
• InChIKey: KAZNMBQBMIYTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-(trifluoromethoxy)quinoline
• IUPAC Traditional name: 8-bromo-5-(trifluoromethoxy)quinoline
• Synonyms: 8-BroMo-5-(trifluoroMethoxy)quinoline

Database IDs

• CAS Number: 1133115-91-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.328876
• LogD (pH = 7.4): 4.330741
• Log P: 4.330765
• Molar Refractivity: 50.6724 cm^3
• Polarizability: 21.741943 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%