2-(4-fluoronaphthalen-1-yl)acetonitrile

• ChemBase ID: 797836
• Molecular Formular: C12H8FN
• Molecular Mass: 185.1970232
• Monoisotopic Mass: 185.06407748
• SMILES: C(C#N)c1c2ccccc2c(cc1)F
• Canonical SMILES: N#CCc1ccc(c2c1cccc2)F
• InChI: InChI=1S/C12H8FN/c13-12-6-5-9(7-8-14)10-3-1-2-4-11(10)12/h1-6H,7H2
• InChIKey: PXWLZRAFDAJEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoronaphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-fluoronaphthalen-1-yl)acetonitrile
• Synonyms: (4-Fluoro-naphthalen-1-yl)-acetonitrile

Database IDs

• CAS Number: 3832-87-9

CALCULATED PROPERTIES

• Acid pKa: 13.547411
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8011217
• LogD (pH = 7.4): 2.8011215
• Log P: 2.8011217
• Molar Refractivity: 53.0115 cm^3
• Polarizability: 21.018429 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%