2-methoxy-4-(trifluoromethyl)pyridine

• ChemBase ID: 294295
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: COc1nccc(c1)C(F)(F)F
• Canonical SMILES: COc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-12-6-4-5(2-3-11-6)7(8,9)10/h2-4H,1H3
• InChIKey: BYGXVIBRFSQTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)pyridine
• Synonyms: 2-Methoxy-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 219715-34-1
• MDL Number: MFCD00096939
• PubChem SID: 180679826
• PubChem CID: 18539797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.069611
• LogD (pH = 7.4): 2.0702007
• Log P: 2.070208
• Molar Refractivity: 36.6515 cm^3
• Polarizability: 13.277733 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%