(5-tert-butylfuran-2-yl)boronic acid

• ChemBase ID: 800526
• Molecular Formular: C8H13BO3
• Molecular Mass: 167.99802
• Monoisotopic Mass: 168.09577468
• SMILES: B(O)(O)c1oc(cc1)C(C)(C)C
• Canonical SMILES: OB(c1ccc(o1)C(C)(C)C)O
• InChI: InChI=1S/C8H13BO3/c1-8(2,3)6-4-5-7(12-6)9(10)11/h4-5,10-11H,1-3H3
• InChIKey: JMQMPCKMWYOLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butylfuran-2-yl)boronic acid
• IUPAC Traditional name: 5-tert-butylfuran-2-ylboronic acid
• Synonyms: 5-TERT-BUTYL-2-FURANBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.737364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1556065
• LogD (pH = 7.4): 1.994326
• Log P: 2.1581
• Molar Refractivity: 40.9136 cm^3
• Polarizability: 17.701786 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%