2-(2-fluoro-3-methylphenyl)acetonitrile

• ChemBase ID: 100924
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: Fc1c(cccc1C)CC#N
• Canonical SMILES: Cc1cccc(c1F)CC#N
• InChI: InChI=1S/C9H8FN/c1-7-3-2-4-8(5-6-11)9(7)10/h2-4H,5H2,1H3
• InChIKey: MYUFXNJTDAJZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-3-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-fluoro-3-methylphenyl)acetonitrile
• Synonyms: 2-Fluoro-3-methylphenylacetonitrile

Database IDs

• MDL Number: MFCD07368781
• PubChem SID: 162087458
• PubChem CID: 2783144

CALCULATED PROPERTIES

• Acid pKa: 12.719998
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3250663
• LogD (pH = 7.4): 2.3250642
• Log P: 2.3250663
• Molar Refractivity: 41.6025 cm^3
• Polarizability: 15.273456 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic