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

• ChemBase ID: 289217
• Molecular Formular: C7H4BrNO2
• Molecular Mass: 214.01616
• Monoisotopic Mass: 212.94254037
• SMILES: O=c1[nH]oc2ccc(Br)cc12
• Canonical SMILES: Brc1ccc2c(c1)c(=O)[nH]o2
• InChI: InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
• InChIKey: XLPXBJYNYXPQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 5-bromo-2H-1,2-benzoxazol-3-one
• Synonyms: 5-Bromobenzo[d]isoxazol-3(2H)-one

Database IDs

• CAS Number: 65685-50-9
• MDL Number: MFCD01658969
• PubChem SID: 180674748
• PubChem CID: 3050079

CALCULATED PROPERTIES

• Acid pKa: 9.191161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.652052
• LogD (pH = 7.4): 1.6459622
• Log P: 1.6521304
• Molar Refractivity: 42.7257 cm^3
• Polarizability: 16.127562 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%