(2-fluoro-4-propoxyphenyl)boronic acid

• ChemBase ID: 247389
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: c1(B(O)O)c(cc(cc1)OCCC)F
• Canonical SMILES: CCCOc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C9H12BFO3/c1-2-5-14-7-3-4-8(10(12)13)9(11)6-7/h3-4,6,12-13H,2,5H2,1H3
• InChIKey: TWMQLEDSDCTPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-4-propoxyphenylboronic acid
• Synonyms: (2-fluoro-4-propoxyphenyl)boronic acid

Database IDs

• MDL Number: MFCD08701766
• PubChem SID: 164303299
• PubChem CID: 23005426

CALCULATED PROPERTIES

• Acid pKa: 8.315942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3370407
• LogD (pH = 7.4): 2.2882047
• Log P: 2.3377
• Molar Refractivity: 46.5557 cm^3
• Polarizability: 19.434393 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.855

Product Information

• Purity: 95%