2-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]acetonitrile

• ChemBase ID: 115279
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: c1(onc(c1)CC#N)c1c(F)cccc1
• Canonical SMILES: N#CCc1noc(c1)c1ccccc1F
• InChI: InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11-7-8(5-6-13)14-15-11/h1-4,7H,5H2
• InChIKey: TZAOGZDSTWKQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]acetonitrile
• Synonyms: [5-(2-fluorophenyl)isoxazol-3-yl]acetonitrile

Database IDs

• MDL Number: MFCD11986440
• PubChem SID: 162100718
• PubChem CID: 33676786

CALCULATED PROPERTIES

• Acid pKa: 10.444425
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.129262
• LogD (pH = 7.4): 2.1288755
• Log P: 2.1292672
• Molar Refractivity: 52.645 cm^3
• Polarizability: 20.453493 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.234

Product Information

• Purity: 95+%