7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 41163
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: N1C(=O)COc2c1ccc(c2)[N+](=O)[O-]
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
• InChIKey: YVGHCFMAEHXPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-Nitro-2H-1,4-benzoxazin-3(4H)-one; 7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one; 7-Nitro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 81721-86-0
• MDL Number: MFCD00090355
• PubChem SID: 162045926
• PubChem CID: 2763830

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.071798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.694597
• LogD (pH = 7.4): 0.6945103
• Log P: 0.69459814
• Molar Refractivity: 47.1456 cm^3
• Polarizability: 17.169756 Å^3
• Polar Surface Area: 81.47 Å^2

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C; 232 - 234 °C; 232-234°C
• Hydrophobicity(logP): 1.155

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%; 97%; 98%