3-(chloromethyl)-2-methoxy-5-(trifluoromethyl)pyridine

• ChemBase ID: 803046
• Molecular Formular: C8H7ClF3NO
• Molecular Mass: 225.5954896
• Monoisotopic Mass: 225.01682619
• SMILES: n1c(c(cc(c1)C(F)(F)F)CCl)OC
• Canonical SMILES: ClCc1cc(cnc1OC)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO/c1-14-7-5(3-9)2-6(4-13-7)8(10,11)12/h2,4H,3H2,1H3
• InChIKey: AQLDGCOHMQXZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2-methoxy-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-(chloromethyl)-2-methoxy-5-(trifluoromethyl)pyridine
• Synonyms: 3-CHLOROMETHYL-2-METHOXY-5-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 944904-67-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.657406
• LogD (pH = 7.4): 2.6574497
• Log P: 2.6574502
• Molar Refractivity: 46.5184 cm^3
• Polarizability: 17.016247 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%