(3-bromo-5-chlorophenyl)boronic acid

• ChemBase ID: 180463
• Molecular Formular: C6H5BBrClO2
• Molecular Mass: 235.2707
• Monoisotopic Mass: 233.92544948
• SMILES: c1(cc(cc(c1)Cl)Br)B(O)O
• Canonical SMILES: Clc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C6H5BBrClO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
• InChIKey: YLKZHZVQNASRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-chlorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-chlorophenylboronic acid
• Synonyms: 3-Bromo-5-chlorophenylboronic acid

Database IDs

• CAS Number: 1186403-17-7
• PubChem SID: 164236373
• PubChem CID: 53216753

CALCULATED PROPERTIES

• Acid pKa: 8.571586
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9492338
• LogD (pH = 7.4): 2.9214373
• Log P: 2.9496
• Molar Refractivity: 43.0311 cm^3
• Polarizability: 18.364113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%