6-bromo-1,2-benzoxazol-3-ol

• ChemBase ID: 45176
• Molecular Formular: C7H4BrNO2
• Molecular Mass: 214.01616
• Monoisotopic Mass: 212.94254037
• SMILES: c12c(noc1cc(cc2)Br)O
• Canonical SMILES: Brc1ccc2c(c1)onc2O
• InChI: InChI=1S/C7H4BrNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
• InChIKey: ZXDOSRLQEYIVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-benzoxazol-3-ol
• IUPAC Traditional name: 6-bromo-1,2-benzoxazol-3-ol
• Synonyms: 6-Bromo-1,2-benzisoxazol-3-ol

Database IDs

• CAS Number: 65685-51-0
• MDL Number: MFCD13193078
• PubChem SID: 162049939
• PubChem CID: 11229627

CALCULATED PROPERTIES

• Acid pKa: 5.8418283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2602668
• LogD (pH = 7.4): 1.2015173
• Log P: 2.416314
• Molar Refractivity: 43.7449 cm^3
• Polarizability: 17.310415 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 90; > 90%