(3-bromo-6-ethoxy-2-fluorophenyl)boronic acid

• ChemBase ID: 32713
• Molecular Formular: C8H9BBrFO3
• Molecular Mass: 262.8686632
• Monoisotopic Mass: 261.98121477
• SMILES: c1(c(c(ccc1OCC)Br)F)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1B(O)O)F)Br
• InChI: InChI=1S/C8H9BBrFO3/c1-2-14-6-4-3-5(10)8(11)7(6)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: LMVTVSQOUZUDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-6-ethoxy-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-6-ethoxy-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-3-bromo-6-ethoxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026724
• PubChem SID: 160996020
• PubChem CID: 44558171

CALCULATED PROPERTIES

• Acid pKa: 7.816136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6588192
• LogD (pH = 7.4): 2.5203724
• Log P: 2.6609
• Molar Refractivity: 49.6545 cm^3
• Polarizability: 20.610056 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false