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

• ChemBase ID: 44719
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: N1C(=O)OCc2c1ccc(c2)Br
• Canonical SMILES: O=C1OCc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C8H6BrNO2/c9-6-1-2-7-5(3-6)4-12-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: SSTOTANBGDRSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,4-dihydro-1H-3,1-benzoxazin-2-one
• IUPAC Traditional name: 6-bromo-1,4-dihydro-3,1-benzoxazin-2-one
• Synonyms: 6-Bromo-1,4-dihydro-2H-3,1-benzoxazin-2-one

Database IDs

• CAS Number: 1017783-09-3
• MDL Number: MFCD09972273
• PubChem SID: 162049482
• PubChem CID: 25918963

CALCULATED PROPERTIES

• Acid pKa: 12.735547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.350227
• LogD (pH = 7.4): 2.3502254
• Log P: 2.3502274
• Molar Refractivity: 48.722 cm^3
• Polarizability: 18.113415 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 188 °C; 187-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%