2-(6-fluoropyridin-2-yl)acetonitrile

• ChemBase ID: 278644
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: n1c(F)cccc1CC#N
• Canonical SMILES: Fc1cccc(n1)CC#N
• InChI: InChI=1S/C7H5FN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2
• InChIKey: MVFWEETVHOUHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-fluoropyridin-2-yl)acetonitrile
• Synonyms: 2-(6-fluoropyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 312325-71-6
• MDL Number: MFCD09924020
• PubChem SID: 164334554
• PubChem CID: 45079656

CALCULATED PROPERTIES

• Acid pKa: 12.199951
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3737534
• LogD (pH = 7.4): 1.3737466
• Log P: 1.3737534
• Molar Refractivity: 35.0471 cm^3
• Polarizability: 12.658777 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%; 98%