2-(2-fluoropyridin-4-yl)acetonitrile

• ChemBase ID: 804372
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(C#N)c1cc(ncc1)F
• Canonical SMILES: N#CCc1ccnc(c1)F
• InChI: InChI=1S/C7H5FN2/c8-7-5-6(1-3-9)2-4-10-7/h2,4-5H,1H2
• InChIKey: ONZAXMZDTAFZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoropyridin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(2-fluoropyridin-4-yl)acetonitrile
• Synonyms: 2-FLUOROPYRIDINE-4-ACETONITRILE

Database IDs

• CAS Number: 1000188-57-7

CALCULATED PROPERTIES

• Acid pKa: 12.445473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.987903
• LogD (pH = 7.4): 0.98789924
• Log P: 0.9879032
• Molar Refractivity: 35.4191 cm^3
• Polarizability: 12.657755 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%