(5-bromo-2-chlorophenyl)boronic acid

• ChemBase ID: 32893
• Molecular Formular: C6H5BBrClO2
• Molecular Mass: 235.2707
• Monoisotopic Mass: 233.92544948
• SMILES: c1(c(ccc(c1)Br)Cl)B(O)O
• Canonical SMILES: Brc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H5BBrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
• InChIKey: IWUGPRLLWXXECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chlorophenyl)boronic acid
• IUPAC Traditional name: 5-bromo-2-chlorophenylboronic acid
• Synonyms: 5-Bromo-2-chlorophenylboronic acid

Database IDs

• MDL Number: MFCD12026740
• PubChem SID: 160996200
• PubChem CID: 46736816

CALCULATED PROPERTIES

• Acid pKa: 8.326888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.948957
• LogD (pH = 7.4): 2.901271
• Log P: 2.9496
• Molar Refractivity: 43.0311 cm^3
• Polarizability: 18.371763 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false