(3-bromo-5-formylphenyl)boronic acid

• ChemBase ID: 803389
• Molecular Formular: C7H6BBrO3
• Molecular Mass: 228.83574
• Monoisotopic Mass: 227.95933645
• SMILES: B(O)(O)c1cc(cc(c1)C=O)Br
• Canonical SMILES: O=Cc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C7H6BBrO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-4,11-12H
• InChIKey: GPHPTLRDIAKRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-formylphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-formylphenylboronic acid
• Synonyms: 3-BROMO-5-FORMYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 157866-06-3

CALCULATED PROPERTIES

• Acid pKa: 8.5523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1067173
• LogD (pH = 7.4): 2.0777009
• Log P: 2.1071
• Molar Refractivity: 44.8103 cm^3
• Polarizability: 18.34792 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%