2-(chloromethyl)-6-(4-fluorophenyl)pyridine

• ChemBase ID: 802147
• Molecular Formular: C12H9ClFN
• Molecular Mass: 221.6579632
• Monoisotopic Mass: 221.04075519
• SMILES: n1c(cccc1c1ccc(cc1)F)CCl
• Canonical SMILES: ClCc1cccc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C12H9ClFN/c13-8-11-2-1-3-12(15-11)9-4-6-10(14)7-5-9/h1-7H,8H2
• InChIKey: MLSSSJGUWKEASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(4-fluorophenyl)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-6-(4-fluorophenyl)pyridine
• Synonyms: 2-(CHLOROMETHYL)-6-(4-FLUOROPHENYL)PYRIDINE

Database IDs

• CAS Number: 222551-11-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5958328
• LogD (pH = 7.4): 3.6000113
• Log P: 3.600065
• Molar Refractivity: 58.2264 cm^3
• Polarizability: 23.677029 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%