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

• ChemBase ID: 301826
• Molecular Formular: C8H7FN2O3
• Molecular Mass: 198.1511832
• Monoisotopic Mass: 198.04407031
• SMILES: c1c2c(cc(c1[N+](=O)[O-])F)OCCN2
• Canonical SMILES: [O-][N+](=O)c1cc2NCCOc2cc1F
• InChI: InChI=1S/C8H7FN2O3/c9-5-3-8-6(10-1-2-14-8)4-7(5)11(12)13/h3-4,10H,1-2H2
• InChIKey: PEOVRVSERLAIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-fluoro-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-Fluoro-6-nitro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 122138-83-4
• MDL Number: MFCD23379858

CALCULATED PROPERTIES

• Acid pKa: 17.3115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1967152
• LogD (pH = 7.4): 1.1994785
• Log P: 1.1995139
• Molar Refractivity: 48.2871 cm^3
• Polarizability: 16.839981 Å^3
• Polar Surface Area: 67.08 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%