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

• ChemBase ID: 810373
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(O)(O)c1cc(ccc1)OC(C)(C)C
• Canonical SMILES: OB(c1cccc(c1)OC(C)(C)C)O
• InChI: InChI=1S/C10H15BO3/c1-10(2,3)14-9-6-4-5-8(7-9)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: NHNUYDRSOHYBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(tert-butoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(tert-butoxy)phenylboronic acid
• Synonyms: (3-TERT-BUTOXYPHENYL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.65376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.220597
• LogD (pH = 7.4): 2.1974642
• Log P: 2.2209
• Molar Refractivity: 50.8723 cm^3
• Polarizability: 21.572971 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%