(4-bromo-2-chloro-5-methoxyphenyl)boronic acid

• ChemBase ID: 75803
• Molecular Formular: C7H7BBrClO3
• Molecular Mass: 265.29668
• Monoisotopic Mass: 263.93601416
• SMILES: B(c1cc(c(cc1Cl)Br)OC)(O)O
• Canonical SMILES: COc1cc(B(O)O)c(cc1Br)Cl
• InChI: InChI=1S/C7H7BBrClO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3,11-12H,1H3
• InChIKey: DMUAPYZFKLNZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-chloro-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2-chloro-5-methoxyphenylboronic acid
• Synonyms: (4-Bromo-2-chloro-5-methoxy)benzeneboronic acid

Database IDs

• MDL Number: MFCD06659862
• PubChem SID: 162040721
• PubChem CID: 44118528

CALCULATED PROPERTIES

• Acid pKa: 8.277567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6961796
• LogD (pH = 7.4): 2.6431031
• Log P: 2.6969
• Molar Refractivity: 49.4943 cm^3
• Polarizability: 20.94122 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-268°C