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

• ChemBase ID: 12391
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: c1(cc(ccc1)COC(C)(C)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1)COC(C)(C)C)O
• InChI: InChI=1S/C11H17BO3/c1-11(2,3)15-8-9-5-4-6-10(7-9)12(13)14/h4-7,13-14H,8H2,1-3H3
• InChIKey: XAAQNVFGBHTNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(tert-butoxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(tert-butoxymethyl)phenylboronic acid
• Synonyms: 3-(tert-Butoxymethyl)benzeneboronic acid; 3-(tert-Butoxymethyl)phenylboronic acid; 3-TERT-BUTOXYMETHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 858364-78-0
• MDL Number: MFCD03788411
• PubChem SID: 160975698
• PubChem CID: 3773808

CALCULATED PROPERTIES

• Acid pKa: 8.722822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2163415
• LogD (pH = 7.4): 2.1965315
• Log P: 2.2166
• Molar Refractivity: 55.9762 cm^3
• Polarizability: 23.425873 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: 98%