2-(2,6-difluorophenyl)propanenitrile

• ChemBase ID: 245016
• Molecular Formular: C9H7F2N
• Molecular Mass: 167.1553864
• Monoisotopic Mass: 167.05465567
• SMILES: c1(c(F)cccc1F)C(C#N)C
• Canonical SMILES: CC(c1c(F)cccc1F)C#N
• InChI: InChI=1S/C9H7F2N/c1-6(5-12)9-7(10)3-2-4-8(9)11/h2-4,6H,1H3
• InChIKey: UNLFKQPALDWERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)propanenitrile
• IUPAC Traditional name: 2-(2,6-difluorophenyl)propanenitrile
• Synonyms: 2-(2,6-difluorophenyl)propanenitrile

Database IDs

• MDL Number: MFCD11036486
• PubChem SID: 164300926
• PubChem CID: 55265747

CALCULATED PROPERTIES

• Acid pKa: 10.944394
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4973316
• LogD (pH = 7.4): 2.4972093
• Log P: 2.497333
• Molar Refractivity: 41.3522 cm^3
• Polarizability: 15.095095 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%