2-(2,3-difluoro-4-methylphenyl)acetonitrile

• ChemBase ID: 8992
• Molecular Formular: C9H7F2N
• Molecular Mass: 167.1553864
• Monoisotopic Mass: 167.05465567
• SMILES: c1c(c(c(c(c1)CC#N)F)F)C
• Canonical SMILES: N#CCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C9H7F2N/c1-6-2-3-7(4-5-12)9(11)8(6)10/h2-3H,4H2,1H3
• InChIKey: PSKCXHODUFMOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluoro-4-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,3-difluoro-4-methylphenyl)acetonitrile
• Synonyms: 2,3-Difluoro-4-methylphenylacetonitrile

Database IDs

• MDL Number: MFCD01631648
• PubChem SID: 160972299
• PubChem CID: 2774156

CALCULATED PROPERTIES

• Acid pKa: 11.954165
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4677682
• LogD (pH = 7.4): 2.467756
• Log P: 2.4677682
• Molar Refractivity: 41.8189 cm^3
• Polarizability: 15.024244 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false