[4-(1H-1,2,3-triazol-1-yl)phenyl]boronic acid

• ChemBase ID: 814140
• Molecular Formular: C8H8BN3O2
• Molecular Mass: 188.97902
• Monoisotopic Mass: 189.07095691
• SMILES: B(O)(O)c1ccc(cc1)n1nncc1
• Canonical SMILES: OB(c1ccc(cc1)n1ccnn1)O
• InChI: InChI=1S/C8H8BN3O2/c13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6,13-14H
• InChIKey: JGDSXNDHLOAJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,2,3-triazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1,2,3-triazol-1-yl)phenylboronic acid
• Synonyms: 4-(1H-1,2,3-triazol-1-yl)phenylboronic acid

Database IDs

• CAS Number: 1228182-97-5

CALCULATED PROPERTIES

• Acid pKa: 8.952307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9608429
• LogD (pH = 7.4): 0.949057
• Log P: 0.961
• Molar Refractivity: 47.3222 cm^3
• Polarizability: 19.733957 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%