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

• ChemBase ID: 90279
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: o1cc(nc1)CC#N
• Canonical SMILES: C(c1cocn1)C#N
• InChI: InChI=1S/C5H4N2O/c6-2-1-5-3-8-4-7-5/h3-4H,1H2
• InChIKey: DNNRHZCLOOHTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-oxazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1,3-oxazol-4-yl)acetonitrile
• Synonyms: 4-(Cyanomethyl)-1,3-oxazole; 1,3-Oxazol-4-ylacetonitrile

Database IDs

• PubChem SID: 162104738
• PubChem CID: 44119602

CALCULATED PROPERTIES

• Acid pKa: 10.232884
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.0033233592
• LogD (pH = 7.4): -0.0039523533
• Log P: -0.0033153177
• Molar Refractivity: 26.6823 cm^3
• Polarizability: 9.890574 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant