[2-fluoro-3-(2-methylpropoxy)phenyl]boronic acid

• ChemBase ID: 291252
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: CC(C)COc1c(F)c(B(O)O)ccc1
• Canonical SMILES: OB(c1cccc(c1F)OCC(C)C)O
• InChI: InChI=1S/C10H14BFO3/c1-7(2)6-15-9-5-3-4-8(10(9)12)11(13)14/h3-5,7,13-14H,6H2,1-2H3
• InChIKey: BWKSJTLWBHWGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-3-(2-methylpropoxy)phenylboronic acid
• Synonyms: (2-Fluoro-3-isobutoxyphenyl)boronic acid

Database IDs

• CAS Number: 1217500-66-7
• MDL Number: MFCD12546465
• PubChem SID: 180676783
• PubChem CID: 46739338

CALCULATED PROPERTIES

• Acid pKa: 8.11344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7394493
• LogD (pH = 7.4): 2.6640522
• Log P: 2.7405
• Molar Refractivity: 51.0273 cm^3
• Polarizability: 21.264906 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%