3-(chloromethyl)-5-(4-fluorophenyl)pyridine

• ChemBase ID: 802161
• Molecular Formular: C12H9ClFN
• Molecular Mass: 221.6579632
• Monoisotopic Mass: 221.04075519
• SMILES: n1cc(cc(c1)c1ccc(cc1)F)CCl
• Canonical SMILES: ClCc1cncc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C12H9ClFN/c13-6-9-5-11(8-15-7-9)10-1-3-12(14)4-2-10/h1-5,7-8H,6H2
• InChIKey: BDZPHQXGOYWJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(4-fluorophenyl)pyridine
• IUPAC Traditional name: 3-(chloromethyl)-5-(4-fluorophenyl)pyridine
• Synonyms: 3-(CHLOROMETHYL)-5-(4-FLUOROPHENYL)PYRIDINE

Database IDs

• CAS Number: 177976-33-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1009047
• LogD (pH = 7.4): 3.1323235
• Log P: 3.132743
• Molar Refractivity: 59.1206 cm^3
• Polarizability: 23.674097 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%