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

• ChemBase ID: 50760
• Molecular Formular: C8H5ClN2O4
• Molecular Mass: 228.5893
• Monoisotopic Mass: 227.99378433
• SMILES: c1([N+](=O)[O-])cc2c(NC(=O)CO2)cc1Cl
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H5ClN2O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3H2,(H,10,12)
• InChIKey: XTFDVLNZVNSPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-chloro-7-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-Chloro-7-nitro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 116862-22-7
• MDL Number: MFCD02660643
• PubChem SID: 162055523
• PubChem CID: 3305696

CALCULATED PROPERTIES

• Acid pKa: 11.164215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2986419
• LogD (pH = 7.4): 1.2985718
• Log P: 1.2986428
• Molar Refractivity: 52.9546 cm^3
• Polarizability: 19.172216 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285 °C
• Hydrophobicity(logP): 1.737

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%