(pentamethylphenyl)boronic acid

• ChemBase ID: 810354
• Molecular Formular: C11H17BO2
• Molecular Mass: 192.06248
• Monoisotopic Mass: 192.13216018
• SMILES: B(O)(O)c1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: Cc1c(C)c(B(O)O)c(c(c1C)C)C
• InChI: InChI=1S/C11H17BO2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h13-14H,1-5H3
• InChIKey: UJTUQGRGYLGFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentamethylphenyl)boronic acid
• IUPAC Traditional name: pentamethylphenylboronic acid
• Synonyms: (2,3,4,5,6-PENTAMETHYLPHENYL)BORANEDIOL

CALCULATED PROPERTIES

• Acid pKa: 9.014882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.975668
• LogD (pH = 7.4): 3.9654405
• Log P: 3.9758
• Molar Refractivity: 55.8095 cm^3
• Polarizability: 22.361584 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%