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

• ChemBase ID: 10773
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: c1(ccc(cc1)COC(C)(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)COC(C)(C)C)O
• InChI: InChI=1S/C11H17BO3/c1-11(2,3)15-8-9-4-6-10(7-5-9)12(13)14/h4-7,13-14H,8H2,1-3H3
• InChIKey: SWBBCXVELDRAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(tert-butoxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(tert-butoxymethyl)phenylboronic acid
• Synonyms: 4-Boronobenzyl tert-butyl ether; 4-(tert-Butoxymethyl)benzeneboronic acid; 4-TERT-BUTOXYMETHYLPHENYLBORONIC ACID; 4-(tert-Butoxymethyl)phenylboronic acid

Database IDs

• CAS Number: 1024017-53-5
• MDL Number: MFCD03701685
• PubChem SID: 160974080
• PubChem CID: 3708480

CALCULATED PROPERTIES

• Acid pKa: 8.746524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2163553
• LogD (pH = 7.4): 2.1975746
• Log P: 2.2166
• Molar Refractivity: 55.9762 cm^3
• Polarizability: 23.42581 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%