3-(chloromethyl)-4-fluoropyridine

• ChemBase ID: 815161
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: n1cc(c(cc1)F)CCl
• Canonical SMILES: ClCc1cnccc1F
• InChI: InChI=1S/C6H5ClFN/c7-3-5-4-9-2-1-6(5)8/h1-2,4H,3H2
• InChIKey: PSMWQFSAHIQJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-fluoropyridine
• IUPAC Traditional name: 3-(chloromethyl)-4-fluoropyridine
• Synonyms: 3-(chloromethyl)-4-fluoropyridine

Database IDs

• CAS Number: 1060809-41-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4500779
• LogD (pH = 7.4): 1.4850483
• Log P: 1.4855174
• Molar Refractivity: 33.9844 cm^3
• Polarizability: 12.835654 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%