2-(2,6-difluoro-3-methylphenyl)acetonitrile

• ChemBase ID: 8968
• Molecular Formular: C9H7F2N
• Molecular Mass: 167.1553864
• Monoisotopic Mass: 167.05465567
• SMILES: c1cc(c(c(c1F)CC#N)F)C
• Canonical SMILES: N#CCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C9H7F2N/c1-6-2-3-8(10)7(4-5-12)9(6)11/h2-3H,4H2,1H3
• InChIKey: GFRRAKSFMPQZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluoro-3-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,6-difluoro-3-methylphenyl)acetonitrile
• Synonyms: 2,6-Difluoro-3-methylphenylacetonitrile

Database IDs

• CAS Number: 261944-04-1
• MDL Number: MFCD01631337
• PubChem SID: 160972275
• PubChem CID: 2774158

CALCULATED PROPERTIES

• Acid pKa: 10.841083
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4677663
• LogD (pH = 7.4): 2.467611
• Log P: 2.4677682
• Molar Refractivity: 41.8189 cm^3
• Polarizability: 15.025818 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic
• TSCA Listed: false