5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 801616
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c12OCC(=O)Nc1c(ccc2)Br
• Canonical SMILES: O=C1COc2c(N1)c(Br)ccc2
• InChI: InChI=1S/C8H6BrNO2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4H2,(H,10,11)
• InChIKey: BFWNINZPRWATHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260672-39-6

CALCULATED PROPERTIES

• Acid pKa: 11.017135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5233653
• LogD (pH = 7.4): 1.5232669
• Log P: 1.5233666
• Molar Refractivity: 48.4479 cm^3
• Polarizability: 18.111347 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%