1,2-oxazole-4-carbonitrile

• ChemBase ID: 799307
• Molecular Formular: C4H2N2O
• Molecular Mass: 94.07148
• Monoisotopic Mass: 94.01671269
• SMILES: o1ncc(c1)C#N
• Canonical SMILES: N#Cc1conc1
• InChI: InChI=1S/C4H2N2O/c5-1-4-2-6-7-3-4/h2-3H
• InChIKey: ONJYXAHBSGPICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 1,2-oxazole-4-carbonitrile
• Synonyms: Isoxazole-4-carbonitrile

Database IDs

• CAS Number: 68776-58-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19388737
• LogD (pH = 7.4): 0.1938874
• Log P: 0.1938874
• Molar Refractivity: 23.2216 cm^3
• Polarizability: 8.222822 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%