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

• ChemBase ID: 290590
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: FC(F)(F)COc1ncccc1Br
• Canonical SMILES: Brc1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-5-2-1-3-12-6(5)13-4-7(9,10)11/h1-3H,4H2
• InChIKey: GDEKUOJPEJVREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 3-bromo-2-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 3-Bromo-2-(2,2,2-trifluoroethoxy)pyridine

Database IDs

• CAS Number: 760207-89-4
• PubChem SID: 180676121
• PubChem CID: 22591254

CALCULATED PROPERTIES

• Acid pKa: 19.824781
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9161854
• LogD (pH = 7.4): 2.9162083
• Log P: 2.9162085
• Molar Refractivity: 43.7507 cm^3
• Polarizability: 16.505016 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%