[3-fluoro-5-(2-methylpropoxy)phenyl]boronic acid

• ChemBase ID: 32804
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: c1(cc(cc(c1)OCC(C)C)F)B(O)O
• Canonical SMILES: CC(COc1cc(F)cc(c1)B(O)O)C
• InChI: InChI=1S/C10H14BFO3/c1-7(2)6-15-10-4-8(11(13)14)3-9(12)5-10/h3-5,7,13-14H,6H2,1-2H3
• InChIKey: KLKWZMKGTIQLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(2-methylpropoxy)phenylboronic acid
• Synonyms: 3-Fluoro-5-(isobutyloxy)phenylboronic acid; 3-Fluoro-5-isobutoxybenzeneboronic acid 98%; 3-FLUORO-5-ISOBUTOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 850589-57-0
• MDL Number: MFCD07363783
• PubChem SID: 160996111
• PubChem CID: 44558176

CALCULATED PROPERTIES

• Acid pKa: 8.491296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7400596
• LogD (pH = 7.4): 2.7068343
• Log P: 2.7405
• Molar Refractivity: 51.0273 cm^3
• Polarizability: 21.262762 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%