5-bromo-2-(trifluoromethoxy)pyridine

• ChemBase ID: 807169
• Molecular Formular: C6H3BrF3NO
• Molecular Mass: 241.9933296
• Monoisotopic Mass: 240.93501038
• SMILES: n1c(ccc(c1)Br)OC(F)(F)F
• Canonical SMILES: Brc1ccc(nc1)OC(F)(F)F
• InChI: InChI=1S/C6H3BrF3NO/c7-4-1-2-5(11-3-4)12-6(8,9)10/h1-3H
• InChIKey: SQDAZGGFXASXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethoxy)pyridine
• IUPAC Traditional name: 5-bromo-2-(trifluoromethoxy)pyridine
• Synonyms: 5-BROMO-2-TRIFLUOROMETHOXYPYRIDINE

Database IDs

• CAS Number: 886371-77-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5498936
• LogD (pH = 7.4): 3.549895
• Log P: 3.549895
• Molar Refractivity: 34.9077 cm^3
• Polarizability: 14.769045 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%