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

• ChemBase ID: 796763
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(C#N)c1nccc(c1)F
• Canonical SMILES: Fc1cc(CC#N)ncc1
• InChI: InChI=1S/C7H5FN2/c8-6-2-4-10-7(5-6)1-3-9/h2,4-5H,1H2
• InChIKey: LQGRHTVMEHLBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000504-35-7

CALCULATED PROPERTIES

• Acid pKa: 11.456788
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97183794
• LogD (pH = 7.4): 0.9796783
• Log P: 0.9798228
• Molar Refractivity: 34.0324 cm^3
• Polarizability: 12.657255 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%