6-bromo-4H-3,1-benzoxazin-4-one

• ChemBase ID: 67604
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: n1coc(=O)c2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)ocn2
• InChI: InChI=1S/C8H4BrNO2/c9-5-1-2-7-6(3-5)8(11)12-4-10-7/h1-4H
• InChIKey: RJIZHRFAWBZRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6-bromo-3,1-benzoxazin-4-one
• Synonyms: 6-Bromo-4H-3,1-benzoxazin-4-one

Database IDs

• CAS Number: 449185-77-7
• MDL Number: MFCD02966762
• PubChem SID: 162033339
• PubChem CID: 56923660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.222655
• LogD (pH = 7.4): 2.222655
• Log P: 2.222655
• Molar Refractivity: 48.5724 cm^3
• Polarizability: 17.683697 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%