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

• ChemBase ID: 32733
• Molecular Formular: C8H9BBrFO3
• Molecular Mass: 262.8686632
• Monoisotopic Mass: 261.98121477
• SMILES: c1(c(cc(cc1OCC)Br)F)B(O)O
• Canonical SMILES: CCOc1cc(Br)cc(c1B(O)O)F
• InChI: InChI=1S/C8H9BBrFO3/c1-2-14-7-4-5(10)3-6(11)8(7)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: QIAHCZUMIHBXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-ethoxy-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2-ethoxy-6-fluorophenylboronic acid
• Synonyms: 2-Fluoro-4-bromo-6-ethoxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026730
• PubChem SID: 160996040
• PubChem CID: 44558182

CALCULATED PROPERTIES

• Acid pKa: 7.863647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6590343
• LogD (pH = 7.4): 2.5330222
• Log P: 2.6609
• Molar Refractivity: 49.6545 cm^3
• Polarizability: 20.603851 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