6-nitro-1,3-benzoxazole

• ChemBase ID: 40813
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: c1c(ccc2c1ocn2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ocn2
• InChI: InChI=1S/C7H4N2O3/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
• InChIKey: NNESGHWUVLNAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-benzoxazole
• IUPAC Traditional name: 6-nitro-1,3-benzoxazole
• Synonyms: 6-Nitro-1,3-benzoxazole; 6-Nitrobenzo[d]oxazole

Database IDs

• CAS Number: 17200-30-5
• MDL Number: MFCD00797933
• PubChem SID: 162045576
• PubChem CID: 2794803

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2598493
• LogD (pH = 7.4): 1.2598495
• Log P: 1.2598495
• Molar Refractivity: 39.0436 cm^3
• Polarizability: 15.7256155 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%