2-(2-fluoro-4-methylphenyl)acetonitrile

• ChemBase ID: 98662
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: Fc1c(ccc(c1)C)CC#N
• Canonical SMILES: N#CCc1ccc(cc1F)C
• InChI: InChI=1S/C9H8FN/c1-7-2-3-8(4-5-11)9(10)6-7/h2-3,6H,4H2,1H3
• InChIKey: CYKIAFUFMNTJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-4-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-fluoro-4-methylphenyl)acetonitrile
• Synonyms: 2-Fluoro-4-methylphenylacetonitrile

Database IDs

• MDL Number: MFCD03094328
• PubChem SID: 162085048
• PubChem CID: 2778477

CALCULATED PROPERTIES

• Log P: 2.3250663
• Molar Refractivity: 41.6025 cm^3
• Polarizability: 15.272052 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.595898
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3250663
• LogD (pH = 7.4): 2.3250635

PROPERTIES

Safety Information

• Storage Warning: Toxic