3-bromo-5-(trifluoromethoxy)pyridine

• ChemBase ID: 815396
• Molecular Formular: C6H3BrF3NO
• Molecular Mass: 241.9933296
• Monoisotopic Mass: 240.93501038
• SMILES: n1cc(cc(c1)OC(F)(F)F)Br
• Canonical SMILES: Brc1cncc(c1)OC(F)(F)F
• InChI: InChI=1S/C6H3BrF3NO/c7-4-1-5(3-11-2-4)12-6(8,9)10/h1-3H
• InChIKey: LUHWDZUXNAITEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethoxy)pyridine
• IUPAC Traditional name: 3-bromo-5-(trifluoromethoxy)pyridine
• Synonyms: 3-bromo-5-(trifluoromethoxy)pyridine

Database IDs

• CAS Number: 1060815-01-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.954744
• LogD (pH = 7.4): 2.9554288
• Log P: 2.9554377
• Molar Refractivity: 34.5942 cm^3
• Polarizability: 14.766282 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%