6-nitro-1,2-benzoxazole

• ChemBase ID: 293467
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: O=[N+](c1cc2c(cc1)cno2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)onc2
• InChI: InChI=1S/C7H4N2O3/c10-9(11)6-2-1-5-4-8-12-7(5)3-6/h1-4H
• InChIKey: WIYPTBLUSSLGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2-benzoxazole
• IUPAC Traditional name: 6-nitro-1,2-benzoxazole
• Synonyms: 6-NITRO-1,2-BENZISOXAZOLE; 6-Nitro-1,2-benzisoxazol

Database IDs

• CAS Number: 39835-08-0
• MDL Number: MFCD06659638
• PubChem SID: 180678998
• PubChem CID: 44462315

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: 15.732162 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%