5,7-difluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 801617
• Molecular Formular: C8H5F2NO2
• Molecular Mass: 185.1276064
• Monoisotopic Mass: 185.02883485
• SMILES: c12OCC(=O)Nc1c(cc(c2)F)F
• Canonical SMILES: O=C1COc2c(N1)c(F)cc(c2)F
• InChI: InChI=1S/C8H5F2NO2/c9-4-1-5(10)8-6(2-4)13-3-7(12)11-8/h1-2H,3H2,(H,11,12)
• InChIKey: BTIJCTORPDVZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 5,7-difluoro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 2H-1,4-BENZOXAZIN-3(4H)-ONE, 5,7-DIFLUORO

Database IDs

• CAS Number: 865106-43-0

CALCULATED PROPERTIES

• Acid pKa: 10.510805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0400138
• LogD (pH = 7.4): 1.0396982
• Log P: 1.0400178
• Molar Refractivity: 41.2579 cm^3
• Polarizability: 14.769798 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%