(6-bromo-2-fluoro-3-formylphenyl)boronic acid

• ChemBase ID: 32722
• Molecular Formular: C7H5BBrFO3
• Molecular Mass: 246.8262032
• Monoisotopic Mass: 245.94991464
• SMILES: c1(c(c(ccc1Br)C=O)F)B(O)O
• Canonical SMILES: O=Cc1ccc(c(c1F)B(O)O)Br
• InChI: InChI=1S/C7H5BBrFO3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
• InChIKey: OYJQHXWCSHEDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-fluoro-3-formylphenyl)boronic acid
• IUPAC Traditional name: 6-bromo-2-fluoro-3-formylphenylboronic acid
• Synonyms: 2-Fluoro-3-formyl-6-bromophenylboronic acid

Database IDs

• MDL Number: MFCD12026727
• PubChem SID: 160996029
• PubChem CID: 44558201

CALCULATED PROPERTIES

• Acid pKa: 7.8380704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2446215
• LogD (pH = 7.4): 2.1120615
• Log P: 2.2466
• Molar Refractivity: 45.0267 cm^3
• Polarizability: 18.227676 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false