4-nitro-1,2-oxazole

• ChemBase ID: 67060
• Molecular Formular: C3H2N2O3
• Molecular Mass: 114.05958
• Monoisotopic Mass: 114.00654193
• SMILES: o1ncc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1conc1
• InChI: InChI=1S/C3H2N2O3/c6-5(7)3-1-4-8-2-3/h1-2H
• InChIKey: LLLMLGQOFWRRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1,2-oxazole
• IUPAC Traditional name: 4-nitro-1,2-oxazole
• Synonyms: 4-Nitroisoxazole

Database IDs

• CAS Number: 1121-13-7
• MDL Number: MFCD06638027
• PubChem SID: 162032796
• PubChem CID: 11332437

CALCULATED PROPERTIES

• Acid pKa: 16.391277
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2777754
• LogD (pH = 7.4): 0.2777754
• Log P: 0.2777754
• Molar Refractivity: 23.8205 cm^3
• Polarizability: 8.4785385 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%