(2-bromo-5-methoxyphenyl)boronic acid

• ChemBase ID: 75742
• Molecular Formular: C7H8BBrO3
• Molecular Mass: 230.85162
• Monoisotopic Mass: 229.97498652
• SMILES: O(c1ccc(c(c1)B(O)O)Br)C
• Canonical SMILES: COc1ccc(c(c1)B(O)O)Br
• InChI: InChI=1S/C7H8BBrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
• InChIKey: BJQKEDXKQVNQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-5-methoxyphenylboronic acid
• Synonyms: 2-BROMO-5-METHOXYPHENYLBORONIC ACID; (2-Bromo-5-methoxy)benzeneboronic acid

Database IDs

• CAS Number: 89694-44-0
• MDL Number: MFCD06659859
• PubChem SID: 162040660
• PubChem CID: 25266062

CALCULATED PROPERTIES

• Acid pKa: 8.376049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.178326
• LogD (pH = 7.4): 2.135497
• Log P: 2.1789
• Molar Refractivity: 44.6895 cm^3
• Polarizability: 18.944859 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 98%