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

• ChemBase ID: 801910
• Molecular Formular: C8H8BN3O2
• Molecular Mass: 188.97902
• Monoisotopic Mass: 189.07095691
• SMILES: B(O)(O)c1cc(ccc1)c1nn[nH]c1
• Canonical SMILES: OB(c1cccc(c1)c1c[nH]nn1)O
• InChI: InChI=1S/C8H8BN3O2/c13-9(14)7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5,13-14H,(H,10,11,12)
• InChIKey: MQSVGEBHGJZWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.637282
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4159839
• LogD (pH = 7.4): 1.3911152
• Log P: 1.4163
• Molar Refractivity: 47.4121 cm^3
• Polarizability: 20.415707 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%