6-bromo-5-chloro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 798454
• Molecular Formular: C7H3BrClNO2
• Molecular Mass: 248.46122
• Monoisotopic Mass: 246.90356802
• SMILES: c12oc(=O)[nH]c1cc(c(c2)Br)Cl
• Canonical SMILES: O=c1[nH]c2c(o1)cc(c(c2)Cl)Br
• InChI: InChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11)
• InChIKey: KVAWWXSLBDVXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-chloro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-bromo-5-chlorobenzoxazolone
• Synonyms: 6-bromo-5-chloro-3h-1,3-benzoxazol-2-one

Database IDs

• CAS Number: 5579-85-1

CALCULATED PROPERTIES

• Acid pKa: 9.376073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.704369
• LogD (pH = 7.4): 2.7000875
• Log P: 2.704424
• Molar Refractivity: 48.6918 cm^3
• Polarizability: 18.317373 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%