2-(chloromethyl)-4,6-bis(trifluoromethyl)pyridine

• ChemBase ID: 814419
• Molecular Formular: C8H4ClF6N
• Molecular Mass: 263.5674792
• Monoisotopic Mass: 262.99364613
• SMILES: n1c(cc(cc1C(F)(F)F)C(F)(F)F)CCl
• Canonical SMILES: ClCc1cc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4ClF6N/c9-3-5-1-4(7(10,11)12)2-6(16-5)8(13,14)15/h1-2H,3H2
• InChIKey: VOYUMDQFDIJGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-91-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5658326
• LogD (pH = 7.4): 3.5658345
• Log P: 3.5658348
• Molar Refractivity: 44.8212 cm^3
• Polarizability: 16.193344 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%