[4-(tert-butoxy)phenyl]boronic acid

• ChemBase ID: 77570
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1ccc(cc1)OC(C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC(C)(C)C)O
• InChI: InChI=1S/C10H15BO3/c1-10(2,3)14-9-6-4-8(5-7-9)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: OKHCKPPOCZWHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(tert-butoxy)phenylboronic acid
• Synonyms: 4-tert-Butoxyphenylboronic acid; 4-(tert-Butoxy)benzeneboronic acid

Database IDs

• CAS Number: 176672-49-4
• PubChem SID: 162042442
• PubChem CID: 11389935

CALCULATED PROPERTIES

• Acid pKa: 8.875023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.220718
• LogD (pH = 7.4): 2.2066686
• Log P: 2.2209
• Molar Refractivity: 50.8723 cm^3
• Polarizability: 21.572592 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant