2-[4-(tert-butoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 87550
• Molecular Formular: C16H25BO3
• Molecular Mass: 276.1789
• Monoisotopic Mass: 276.18967506
• SMILES: O(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C16H25BO3/c1-14(2,3)18-13-10-8-12(9-11-13)17-19-15(4,5)16(6,7)20-17/h8-11H,1-7H3
• InChIKey: MJXCVJJOCYCOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(tert-butoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(tert-butoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-tert-Butoxybenzeneboronic acid, pinacol ester

Database IDs

• MDL Number: MFCD08741438
• PubChem SID: 162074590
• PubChem CID: 17750523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4815
• LogD (pH = 7.4): 4.4815
• Log P: 4.4815
• Molar Refractivity: 75.9819 cm^3
• Polarizability: 32.04762 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant