(3-fluoro-2-methoxyphenyl)boronic acid

• ChemBase ID: 99411
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: B(c1c(c(ccc1)F)OC)(O)O
• Canonical SMILES: COc1c(F)cccc1B(O)O
• InChI: InChI=1S/C7H8BFO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
• InChIKey: ABTBKKHOMBEJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-2-methoxyphenylboronic acid
• Synonyms: 2-Borono-6-fluoroanisole; 3-Fluoro-2-methoxybenzeneboronic acid; 3-FLUORO-2-METHOXYPHENYLBORONIC ACID; (3-Fluoro-2-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 762287-59-2
• MDL Number: MFCD03095355
• PubChem SID: 162085679
• PubChem CID: 21931617

CALCULATED PROPERTIES

• Acid pKa: 8.274897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5258753
• LogD (pH = 7.4): 1.4724913
• Log P: 1.5266
• Molar Refractivity: 37.2831 cm^3
• Polarizability: 15.785163 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%