(1H-1,2,3-benzotriazol-5-yl)boronic acid

• ChemBase ID: 289533
• Molecular Formular: C6H6BN3O2
• Molecular Mass: 162.94174
• Monoisotopic Mass: 163.05530685
• SMILES: OB(c1ccc2[nH]nnc2c1)O
• Canonical SMILES: OB(c1ccc2c(c1)nn[nH]2)O
• InChI: InChI=1S/C6H6BN3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3,11-12H,(H,8,9,10)
• InChIKey: FXWWSHVAIPUGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,2,3-benzotriazol-5-yl)boronic acid
• IUPAC Traditional name: 1H-1,2,3-benzotriazol-5-ylboronic acid
• Synonyms: (1H-Benzo[d][1,2,3]triazol-5-yl)boronic acid; 1H-1,2,3-BENZOTRIAZOL-5-YLBORONIC ACID

Database IDs

• CAS Number: 183282-45-3
• MDL Number: MFCD06254596
• PubChem SID: 180675064
• PubChem CID: 6416391

CALCULATED PROPERTIES

• Acid pKa: 7.9318085
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8249266
• LogD (pH = 7.4): 0.71247536
• Log P: 0.8265
• Molar Refractivity: 38.6036 cm^3
• Polarizability: 16.978622 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%