(4-ethoxy-2-fluorophenyl)boronic acid

• ChemBase ID: 32736
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(c(cc(cc1)OCC)F)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C8H10BFO3/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,11-12H,2H2,1H3
• InChIKey: OPBZIEMMNXUXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 279261-82-4
• MDL Number: MFCD08701765
• PubChem SID: 160996043
• PubChem CID: 23005425

CALCULATED PROPERTIES

• Acid pKa: 8.316141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8684409
• LogD (pH = 7.4): 1.8196261
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.607512 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

Product Information

• Purity: 95+%