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

• ChemBase ID: 814200
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: n1c(cc(cc1C(F)(F)F)CCl)Cl
• Canonical SMILES: ClCc1cc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-3-4-1-5(7(10,11)12)13-6(9)2-4/h1-2H,3H2
• InChIKey: CEVOGYALNLXSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-47-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.430736
• LogD (pH = 7.4): 3.430736
• Log P: 3.430736
• Molar Refractivity: 45.2358 cm^3
• Polarizability: 16.519077 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%