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

• ChemBase ID: 32630
• Molecular Formular: C7H7BBrFO3
• Molecular Mass: 248.8420832
• Monoisotopic Mass: 247.9655647
• SMILES: c1(c(c(ccc1OC)F)Br)B(O)O
• Canonical SMILES: COc1ccc(c(c1B(O)O)Br)F
• InChI: InChI=1S/C7H7BBrFO3/c1-13-5-3-2-4(10)7(9)6(5)8(11)12/h2-3,11-12H,1H3
• InChIKey: QCBXSGAVCVPXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3-fluoro-6-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-3-fluoro-6-methoxyphenylboronic acid
• Synonyms: 2-Bromo-3-fluoro-6-methoxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026711
• PubChem SID: 160995937
• PubChem CID: 44558131

CALCULATED PROPERTIES

• Acid pKa: 7.98233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3169796
• LogD (pH = 7.4): 2.2179005
• Log P: 2.3184
• Molar Refractivity: 44.9059 cm^3
• Polarizability: 18.819473 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false