(3-cyano-4-methylphenyl)boronic acid

• ChemBase ID: 802018
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: B(O)(O)c1cc(c(cc1)C)C#N
• Canonical SMILES: N#Cc1cc(ccc1C)B(O)O
• InChI: InChI=1S/C8H8BNO2/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-4,11-12H,1H3
• InChIKey: BFFJLRZTXUFIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-4-methylphenyl)boronic acid
• IUPAC Traditional name: 3-cyano-4-methylphenylboronic acid
• Synonyms: 3-CYANO-4-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 911210-49-6

CALCULATED PROPERTIES

• Acid pKa: 8.743205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9217534
• LogD (pH = 7.4): 1.9028317
• Log P: 1.922
• Molar Refractivity: 41.3663 cm^3
• Polarizability: 17.127068 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%