(5-bromo-2-cyanophenyl)boronic acid

• ChemBase ID: 803401
• Molecular Formular: C7H5BBrNO2
• Molecular Mass: 225.8351
• Monoisotopic Mass: 224.95967081
• SMILES: B(O)(O)c1c(ccc(c1)Br)C#N
• Canonical SMILES: N#Cc1ccc(cc1B(O)O)Br
• InChI: InChI=1S/C7H5BBrNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3,11-12H
• InChIKey: BVCIFFSGTUEHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-cyanophenyl)boronic acid
• IUPAC Traditional name: 5-bromo-2-cyanophenylboronic acid
• Synonyms: 5-BROMO-2-CYANOPHENYLBORONIC ACID

Database IDs

• CAS Number: 1032231-30-3

CALCULATED PROPERTIES

• Acid pKa: 8.234226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2458043
• LogD (pH = 7.4): 2.187522
• Log P: 2.2466
• Molar Refractivity: 43.9479 cm^3
• Polarizability: 18.253748 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%