6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 29924
• Molecular Formular: C8H5ClN2O4
• Molecular Mass: 228.5893
• Monoisotopic Mass: 227.99378433
• SMILES: O1CC(=O)Nc2c1c(cc(c2)Cl)[N+](=O)[O-]
• Canonical SMILES: O=C1COc2c(N1)cc(cc2[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H5ClN2O4/c9-4-1-5-8(6(2-4)11(13)14)15-3-7(12)10-5/h1-2H,3H2,(H,10,12)
• InChIKey: PHVYJBIAHFOQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-chloro-8-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one; 6-Chloro-8-nitro-4H-benzo[1,4]oxazin-3-one

Database IDs

• MDL Number: MFCD11226538
• PubChem SID: 160993231
• PubChem CID: 11651535

CALCULATED PROPERTIES

• Acid pKa: 11.215497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.298642
• LogD (pH = 7.4): 1.2985797
• Log P: 1.2986428
• Molar Refractivity: 52.9546 cm^3
• Polarizability: 19.146551 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.937

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%