4-(5-fluoropyridin-2-yl)benzonitrile

• ChemBase ID: 796156
• Molecular Formular: C12H7FN2
• Molecular Mass: 198.1957832
• Monoisotopic Mass: 198.05932645
• SMILES: c1(ccc(cc1)c1ncc(cc1)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cn1)F
• InChI: InChI=1S/C12H7FN2/c13-11-5-6-12(15-8-11)10-3-1-9(7-14)2-4-10/h1-6,8H
• InChIKey: XKAHNQLAUBIUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoropyridin-2-yl)benzonitrile
• IUPAC Traditional name: 4-(5-fluoropyridin-2-yl)benzonitrile
• Synonyms: 4-(5-Fluoropyridin-2-yl)benzonitrile

Database IDs

• CAS Number: 1046789-38-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7873647
• LogD (pH = 7.4): 2.7874463
• Log P: 2.7874472
• Molar Refractivity: 54.6033 cm^3
• Polarizability: 21.861286 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%