[2-(benzyloxy)-5-tert-butylphenyl]boronic acid

• ChemBase ID: 290716
• Molecular Formular: C17H21BO3
• Molecular Mass: 284.15784
• Monoisotopic Mass: 284.15837493
• SMILES: CC(c1ccc(OCc2ccccc2)c(B(O)O)c1)(C)C
• Canonical SMILES: OB(c1cc(ccc1OCc1ccccc1)C(C)(C)C)O
• InChI: InChI=1S/C17H21BO3/c1-17(2,3)14-9-10-16(15(11-14)18(19)20)21-12-13-7-5-4-6-8-13/h4-11,19-20H,12H2,1-3H3
• InChIKey: LRTVCRYAQQIJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-5-tert-butylphenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-tert-butylphenylboronic acid
• Synonyms: (2-(Benzyloxy)-5-(tert-butyl)phenyl)boronic acid

Database IDs

• CAS Number: 1220625-04-6
• PubChem SID: 180676247
• PubChem CID: 66570706

CALCULATED PROPERTIES

• Acid pKa: 8.415051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.790375
• LogD (pH = 7.4): 4.7510586
• Log P: 4.7909
• Molar Refractivity: 80.3452 cm^3
• Polarizability: 32.94534 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%