(2-ethoxy-3-fluorophenyl)boronic acid

• ChemBase ID: 291158
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: Fc1c(OCC)c(B(O)O)ccc1
• Canonical SMILES: CCOc1c(F)cccc1B(O)O
• InChI: InChI=1S/C8H10BFO3/c1-2-13-8-6(9(11)12)4-3-5-7(8)10/h3-5,11-12H,2H2,1H3
• InChIKey: DFKMCPBXSPQEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-ethoxy-3-fluorophenylboronic acid
• Synonyms: (2-Ethoxy-3-fluorophenyl)boronic acid

Database IDs

• CAS Number: 1010097-71-8
• MDL Number: MFCD11520053
• PubChem SID: 180676689
• PubChem CID: 53216724

CALCULATED PROPERTIES

• Acid pKa: 8.271963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8683704
• LogD (pH = 7.4): 1.8146465
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.608255 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%