4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyridine

• ChemBase ID: 814105
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: n1c(cc(cc1C(F)(F)F)Cl)CCl
• Canonical SMILES: ClCc1cc(Cl)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-3-5-1-4(9)2-6(13-5)7(10,11)12/h1-2H,3H2
• InChIKey: PGAMXRYSSQPTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyridine
• Synonyms: 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1196157-25-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2920306
• LogD (pH = 7.4): 3.2920308
• Log P: 3.2920308
• Molar Refractivity: 43.6523 cm^3
• Polarizability: 16.470325 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%