(5-cyano-2-hydroxyphenyl)boronic acid

• ChemBase ID: 802102
• Molecular Formular: C7H6BNO3
• Molecular Mass: 162.93844
• Monoisotopic Mass: 163.04407346
• SMILES: B(O)(O)c1c(ccc(c1)C#N)O
• Canonical SMILES: N#Cc1ccc(c(c1)B(O)O)O
• InChI: InChI=1S/C7H6BNO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10-12H
• InChIKey: QXWBHAJKEPWEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyano-2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 5-cyano-2-hydroxyphenylboronic acid
• Synonyms: 5-CYANO-2-HYDROXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 1256355-57-3

CALCULATED PROPERTIES

• Acid pKa: 8.031266
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1691289
• LogD (pH = 7.4): 1.0781883
• Log P: 1.1704
• Molar Refractivity: 38.306 cm^3
• Polarizability: 15.994169 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%