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

• ChemBase ID: 301834
• Molecular Formular: C8H5FN2O4
• Molecular Mass: 212.1347032
• Monoisotopic Mass: 212.02333487
• SMILES: c1c2c(cc(c1[N+](=O)[O-])F)OCC(=O)N2
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5FN2O4/c9-4-1-7-5(2-6(4)11(13)14)10-8(12)3-15-7/h1-2H,3H2,(H,10,12)
• InChIKey: MNUBUFBVOBPANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103361-67-7
• MDL Number: MFCD22056242

CALCULATED PROPERTIES

• Acid pKa: 11.439474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8372996
• LogD (pH = 7.4): 0.8372624
• Log P: 0.83730006
• Molar Refractivity: 48.3662 cm^3
• Polarizability: 17.016693 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%