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

• ChemBase ID: 285124
• Molecular Formular: C8H5BrClNO2
• Molecular Mass: 262.4878
• Monoisotopic Mass: 260.91921809
• SMILES: N1c2c(cc(c(c2)Cl)Br)OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)Br)Cl
• InChI: InChI=1S/C8H5BrClNO2/c9-4-1-7-6(2-5(4)10)11-8(12)3-13-7/h1-2H,3H2,(H,11,12)
• InChIKey: JBSVOFXWZXRDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-bromo-6-chloro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-bromo-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11104470
• PubChem SID: 180670655
• PubChem CID: 43152966

CALCULATED PROPERTIES

• Acid pKa: 11.446016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.127411
• LogD (pH = 7.4): 2.1273742
• Log P: 2.1274111
• Molar Refractivity: 53.2527 cm^3
• Polarizability: 20.10875 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%