(3,5-di-tert-butylphenyl)boronic acid

• ChemBase ID: 291054
• Molecular Formular: C14H23BO2
• Molecular Mass: 234.14222
• Monoisotopic Mass: 234.17911038
• SMILES: CC(c1cc(C(C)(C)C)cc(B(O)O)c1)(C)C
• Canonical SMILES: OB(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)O
• InChI: InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3
• InChIKey: RPCBIEHUQSGPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-di-tert-butylphenyl)boronic acid
• IUPAC Traditional name: 3,5-di-tert-butylphenylboronic acid
• Synonyms: (3,5-Di-tert-butylphenyl)boronic acid

Database IDs

• CAS Number: 197223-39-5
• PubChem SID: 180676585
• PubChem CID: 11470330

CALCULATED PROPERTIES

• Acid pKa: 8.765884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8939657
• LogD (pH = 7.4): 4.875987
• Log P: 4.8942
• Molar Refractivity: 67.9353 cm^3
• Polarizability: 28.130438 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%