[6-bromo-2-fluoro-3-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 99899
• Molecular Formular: C8H7BBrFO4
• Molecular Mass: 276.8521832
• Monoisotopic Mass: 275.96047932
• SMILES: Brc1ccc(c(c1B(O)O)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1F)B(O)O)Br
• InChI: InChI=1S/C8H7BBrFO4/c1-15-8(12)4-2-3-5(10)6(7(4)11)9(13)14/h2-3,13-14H,1H3
• InChIKey: DTSNXWLOPSVZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-bromo-2-fluoro-3-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 6-bromo-2-fluoro-3-(methoxycarbonyl)phenylboronic acid
• Synonyms: 6-Bromo-2-fluoro-3-(methoxycarbonyl)benzeneboronic acid 98%; (6-Bromo-2-fluoro-3-(methoxycarbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 957120-79-5
• MDL Number: MFCD09800873
• PubChem SID: 162086146
• PubChem CID: 44717694

CALCULATED PROPERTIES

• Acid pKa: 7.7870507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7164755
• LogD (pH = 7.4): 2.569946
• Log P: 2.7187
• Molar Refractivity: 50.468 cm^3
• Polarizability: 20.797207 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%