5-nitro-1,3-benzoxazole

• ChemBase ID: 41952
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: c1c(cc2c(c1)ocn2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nco2
• InChI: InChI=1S/C7H4N2O3/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H
• InChIKey: MNEOLRFGVQZMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-benzoxazole
• IUPAC Traditional name: 5-nitro-1,3-benzoxazole
• Synonyms: 5-Nitro-1,3-benzoxazole

Database IDs

• CAS Number: 70886-33-8
• MDL Number: MFCD01359855
• PubChem SID: 162046715
• PubChem CID: 1482180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2598495
• LogD (pH = 7.4): 1.2598495
• Log P: 1.2598495
• Molar Refractivity: 39.0436 cm^3
• Polarizability: 15.72577 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%