{2-[(tert-butoxy)methyl]phenyl}boronic acid

• ChemBase ID: 10550
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: c1ccc(c(c1)B(O)O)COC(C)(C)C
• Canonical SMILES: OB(c1ccccc1COC(C)(C)C)O
• InChI: InChI=1S/C11H17BO3/c1-11(2,3)15-8-9-6-4-5-7-10(9)12(13)14/h4-7,13-14H,8H2,1-3H3
• InChIKey: MKTUWARSDLQBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(tert-butoxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-(tert-butoxymethyl)phenylboronic acid
• Synonyms: 2-(tert-Butoxymethyl)benzeneboronic acid; 2-(tert-Butoxymethyl)phenylboronic acid

Database IDs

• CAS Number: 373384-12-4
• MDL Number: MFCD03425930
• PubChem SID: 160973857
• PubChem CID: 3796728

CALCULATED PROPERTIES

• Acid pKa: 8.625894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.216277
• LogD (pH = 7.4): 2.1916547
• Log P: 2.2166
• Molar Refractivity: 55.9762 cm^3
• Polarizability: 23.42631 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%