5-nitro-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 71073
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1c2NCCOc2ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1NCCO2
• InChI: InChI=1S/C8H8N2O3/c11-10(12)6-2-1-3-7-8(6)9-4-5-13-7/h1-3,9H,4-5H2
• InChIKey: OEMLNKRYGKJRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 5-nitro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 5-Nitro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 137469-90-0
• MDL Number: MFCD09955629
• PubChem SID: 162036779
• PubChem CID: 15092365

CALCULATED PROPERTIES

• Acid pKa: 12.319348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7068119
• LogD (pH = 7.4): 1.7068069
• Log P: 1.7068119
• Molar Refractivity: 48.0707 cm^3
• Polarizability: 17.03308 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%