5-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 290625
• Molecular Formular: C8H7ClF3NO2
• Molecular Mass: 241.5948896
• Monoisotopic Mass: 241.01174081
• SMILES: FC(F)(F)COc1cc(Cl)cnc1OC
• Canonical SMILES: COc1ncc(cc1OCC(F)(F)F)Cl
• InChI: InChI=1S/C8H7ClF3NO2/c1-14-7-6(2-5(9)3-13-7)15-4-8(10,11)12/h2-3H,4H2,1H3
• InChIKey: ZFEUGKLODVCOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 5-chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 5-Chloro-2-methoxy-3-(2,2,2-trifluoroethoxy)pyridine

Database IDs

• CAS Number: 1280786-68-6
• PubChem SID: 180676156
• PubChem CID: 53217455

CALCULATED PROPERTIES

• Acid pKa: 19.854765
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5938213
• LogD (pH = 7.4): 2.5938292
• Log P: 2.5938294
• Molar Refractivity: 47.3959 cm^3
• Polarizability: 17.87499 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%