(6-bromo-2-chloro-3-methoxyphenyl)boronic acid

• ChemBase ID: 32667
• Molecular Formular: C7H7BBrClO3
• Molecular Mass: 265.29668
• Monoisotopic Mass: 263.93601416
• SMILES: c1(c(c(ccc1Br)OC)Cl)B(O)O
• Canonical SMILES: COc1ccc(c(c1Cl)B(O)O)Br
• InChI: InChI=1S/C7H7BBrClO3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: YITPGJUOVXQLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-chloro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 6-bromo-2-chloro-3-methoxyphenylboronic acid
• Synonyms: 2-Chloro-3-methoxy-6-bromophenylboronic acid; 6-Bromo-2-chloro-3-methoxyphenylboronic acid; 6-Bromo-2-chloro-3-methoxybenzeneboronic acid

Database IDs

• CAS Number: 957062-55-4
• MDL Number: MFCD09800872
• PubChem SID: 160995974
• PubChem CID: 44118608

CALCULATED PROPERTIES

• Acid pKa: 8.06682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6957304
• LogD (pH = 7.4): 2.6125727
• Log P: 2.6969
• Molar Refractivity: 49.4943 cm^3
• Polarizability: 20.95596 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%