6-fluoro-2-methyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 796062
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c12nc(oc(=O)c1cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(=O)oc(n2)C
• InChI: InChI=1S/C9H6FNO2/c1-5-11-8-3-2-6(10)4-7(8)9(12)13-5/h2-4H,1H3
• InChIKey: REAWYHMDDZZSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6-fluoro-2-methyl-3,1-benzoxazin-4-one
• Synonyms: 4H-3,1-Benzoxazin-4-one, 6-fluoro-2-methyl-

Database IDs

• CAS Number: 38520-78-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6453029
• LogD (pH = 7.4): 1.645303
• Log P: 1.645303
• Molar Refractivity: 45.6565 cm^3
• Polarizability: 16.315437 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%