2-(2-phenyl-1,3-oxazol-4-yl)acetonitrile

• ChemBase ID: 253658
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1c(occ1CC#N)c1ccccc1
• Canonical SMILES: N#CCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C11H8N2O/c12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9/h1-5,8H,6H2
• InChIKey: NLLYDPLGYXCDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1,3-oxazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(2-phenyl-1,3-oxazol-4-yl)acetonitrile
• Synonyms: (2-phenyl-1,3-oxazol-4-yl)acetonitrile

Database IDs

• CAS Number: 30494-98-5
• MDL Number: MFCD09398000
• PubChem SID: 164309568
• PubChem CID: 16227958

CALCULATED PROPERTIES

• Acid pKa: 10.473404
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0214503
• LogD (pH = 7.4): 2.0210886
• Log P: 2.021455
• Molar Refractivity: 61.7839 cm^3
• Polarizability: 20.104128 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%