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

• ChemBase ID: 802132
• Molecular Formular: C12H9ClFN
• Molecular Mass: 221.6579632
• Monoisotopic Mass: 221.04075519
• SMILES: n1c(cc(cc1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1ccnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C12H9ClFN/c13-8-9-5-6-15-12(7-9)10-1-3-11(14)4-2-10/h1-7H,8H2
• InChIKey: UTRBSRAQJKWIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 482376-13-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4866893
• LogD (pH = 7.4): 3.5181754
• Log P: 3.518593
• Molar Refractivity: 58.7486 cm^3
• Polarizability: 23.675457 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%