4-chloro-5-(chloromethyl)-2-(trifluoromethyl)pyridine

• ChemBase ID: 814198
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: n1c(cc(c(c1)CCl)Cl)C(F)(F)F
• Canonical SMILES: ClCc1cnc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-2-4-3-13-6(1-5(4)9)7(10,11)12/h1,3H,2H2
• InChIKey: RZWOCYQRDFYPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(chloromethyl)-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-chloro-5-(chloromethyl)-2-(trifluoromethyl)pyridine
• Synonyms: 4-chloro-5-(chloromethyl)-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1196155-41-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2105572
• LogD (pH = 7.4): 3.210559
• Log P: 3.210559
• Molar Refractivity: 44.1745 cm^3
• Polarizability: 16.472445 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%