(3-bromo-2-cyanophenyl)boronic acid

• ChemBase ID: 803399
• Molecular Formular: C7H5BBrNO2
• Molecular Mass: 225.8351
• Monoisotopic Mass: 224.95967081
• SMILES: B(O)(O)c1c(c(ccc1)Br)C#N
• Canonical SMILES: N#Cc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C7H5BBrNO2/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-3,11-12H
• InChIKey: LHGIIQFOQAPPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-cyanophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-cyanophenylboronic acid
• Synonyms: 3-BROMO-2-CYANOPHENYLBORONIC ACID

Database IDs

• CAS Number: 1032231-30-3

CALCULATED PROPERTIES

• Acid pKa: 8.251047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2458344
• LogD (pH = 7.4): 2.1896267
• Log P: 2.2466
• Molar Refractivity: 43.9479 cm^3
• Polarizability: 18.25794 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%