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

• ChemBase ID: 274750
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1occc1CC#N
• Canonical SMILES: C(c1ccon1)C#N
• InChI: InChI=1S/C5H4N2O/c6-3-1-5-2-4-8-7-5/h2,4H,1H2
• InChIKey: NWDMJTUPXZATTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16629913
• PubChem SID: 164330660
• PubChem CID: 14765771

CALCULATED PROPERTIES

• Acid pKa: 10.548884
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4193347
• LogD (pH = 7.4): 0.41903085
• Log P: 0.4193387
• Molar Refractivity: 27.4149 cm^3
• Polarizability: 9.894644 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.457

Product Information

• Purity: 95%