2,1,3-benzoxadiazol-5-ol

• ChemBase ID: 87711
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: n1c2c(no1)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)non2
• InChI: InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,9H
• InChIKey: YTXFOSVCYYHADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-5-ol
• IUPAC Traditional name: 2,1,3-benzoxadiazol-5-ol
• Synonyms: 2,1,3-Benzoxadiazol-5-ol; 5-Hydroxybenzofurazan; 5-Hydroxy-2,1,3-benzoxadiazole; 2,1,3-benzoxadiazol-5-ol

Database IDs

• CAS Number: 768-09-2
• MDL Number: MFCD00173849
• PubChem SID: 162074751
• PubChem CID: 2736538

CALCULATED PROPERTIES

• Acid pKa: 8.893778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.019529
• LogD (pH = 7.4): 1.0060865
• Log P: 1.0197031
• Molar Refractivity: 34.1157 cm^3
• Polarizability: 13.582438 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%