5-nitro-1,2-benzoxazole

• ChemBase ID: 68195
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: o1ncc2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cno2
• InChI: InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H
• InChIKey: TWOYWCWKYDYTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2-benzoxazole
• IUPAC Traditional name: benzisoxazole, 5-nitro
• Synonyms: 5-Nitro-1,2-benzisoxazole

Database IDs

• CAS Number: 39835-28-4
• MDL Number: MFCD06659648
• PubChem SID: 162033927
• PubChem CID: 142385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2966533
• LogD (pH = 7.4): 1.2966533
• Log P: 1.2966533
• Molar Refractivity: 40.1482 cm^3
• Polarizability: 15.729896 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%