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

• ChemBase ID: 32720
• Molecular Formular: C8H9BBrFO3
• Molecular Mass: 262.8686632
• Monoisotopic Mass: 261.98121477
• SMILES: c1(c(c(ccc1Br)OCC)F)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1F)B(O)O)Br
• InChI: InChI=1S/C8H9BBrFO3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: GCNQUSXPZGIAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-3-ethoxy-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 6-bromo-3-ethoxy-2-fluorophenylboronic acid
• Synonyms: 6-Bromo-3-ethoxy-2-fluorobenzeneboronic acid 98%; 6-Bromo-3-ethoxy-2-fluorophenylboronic acid; 2-Fluoro-3-ethoxy-6-bromophenylboronic acid

Database IDs

• CAS Number: 871126-14-6
• MDL Number: MFCD09475871
• PubChem SID: 160996027
• PubChem CID: 44558206

CALCULATED PROPERTIES

• Acid pKa: 7.852756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.658987
• LogD (pH = 7.4): 2.5302303
• Log P: 2.6609
• Molar Refractivity: 49.6545 cm^3
• Polarizability: 20.60233 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%