1,2-oxazole-3-carbonitrile

• ChemBase ID: 285478
• Molecular Formular: C4H2N2O
• Molecular Mass: 94.07148
• Monoisotopic Mass: 94.01671269
• SMILES: n1c(C#N)cco1
• Canonical SMILES: c1conc1C#N
• InChI: InChI=1S/C4H2N2O/c5-3-4-1-2-7-6-4/h1-2H
• InChIKey: QUBXULZTCLXFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-3-carbonitrile
• IUPAC Traditional name: 1,2-oxazole-3-carbonitrile
• Synonyms: 1,2-oxazole-3-carbonitrile; isoxazole-3-carbonitrile

Database IDs

• CAS Number: 68776-57-8
• MDL Number: MFCD09833404
• PubChem SID: 180671009
• PubChem CID: 22624610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5797377
• LogD (pH = 7.4): 0.5797377
• Log P: 0.5797377
• Molar Refractivity: 22.8496 cm^3
• Polarizability: 8.225866 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.087

Product Information

• Purity: 95%; 97%; 98%