2-(5-phenyl-1,2-oxazol-3-yl)acetonitrile

• ChemBase ID: 115280
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(onc(c1)CC#N)c1ccccc1
• Canonical SMILES: N#CCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C11H8N2O/c12-7-6-10-8-11(14-13-10)9-4-2-1-3-5-9/h1-5,8H,6H2
• InChIKey: BICUKMIASXFMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-1,2-oxazol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-phenyl-1,2-oxazol-3-yl)acetonitrile
• Synonyms: (5-phenylisoxazol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD11986441
• PubChem SID: 162099963
• PubChem CID: 33676789

CALCULATED PROPERTIES

• Acid pKa: 10.537521
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9865607
• LogD (pH = 7.4): 1.9862492
• Log P: 1.9865652
• Molar Refractivity: 52.4286 cm^3
• Polarizability: 20.795116 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.083

Product Information

• Purity: 95+%