2-(5-fluoropyridin-2-yl)acetonitrile

• ChemBase ID: 285230
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: N#CCc1ncc(F)cc1
• Canonical SMILES: N#CCc1ccc(cn1)F
• InChI: InChI=1S/C7H5FN2/c8-6-1-2-7(3-4-9)10-5-6/h1-2,5H,3H2
• InChIKey: KVZUOWYTUQYRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-fluoropyridin-2-yl)acetonitrile
• Synonyms: 2-(5-fluoropyridin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09923768
• PubChem SID: 180670761
• PubChem CID: 53416316

CALCULATED PROPERTIES

• Acid pKa: 12.164862
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97975177
• LogD (pH = 7.4): 0.97981447
• Log P: 0.9798228
• Molar Refractivity: 34.0324 cm^3
• Polarizability: 12.659083 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%