3-(chloromethyl)-2-methoxy-6-(trifluoromethyl)pyridine

• ChemBase ID: 803021
• Molecular Formular: C8H7ClF3NO
• Molecular Mass: 225.5954896
• Monoisotopic Mass: 225.01682619
• SMILES: n1c(c(ccc1C(F)(F)F)CCl)OC
• Canonical SMILES: COc1nc(ccc1CCl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO/c1-14-7-5(4-9)2-3-6(13-7)8(10,11)12/h2-3H,4H2,1H3
• InChIKey: KUBNMKJHVGZTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2-methoxy-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-(chloromethyl)-2-methoxy-6-(trifluoromethyl)pyridine
• Synonyms: 3-CHLOROMETHYL-2-METHOXY-6-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 917396-38-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0433004
• LogD (pH = 7.4): 3.0433006
• Log P: 3.0433006
• Molar Refractivity: 46.1464 cm^3
• Polarizability: 17.019264 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%