2-bromo-6-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 813822
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: n1c(cccc1OCC(F)(F)F)Br
• Canonical SMILES: FC(COc1cccc(n1)Br)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-5-2-1-3-6(12-5)13-4-7(9,10)11/h1-3H,4H2
• InChIKey: LXODSNMLYAMXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 2-bromo-6-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 2-bromo-6-(2,2,2-trifluoroethoxy)pyridine

Database IDs

• CAS Number: 869640-44-8

CALCULATED PROPERTIES

• Acid pKa: 19.825508
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1217303
• LogD (pH = 7.4): 3.1217306
• Log P: 3.1217306
• Molar Refractivity: 44.5929 cm^3
• Polarizability: 16.54213 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%