2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 815352
• Molecular Formular: C14H21BO3
• Molecular Mass: 248.12574
• Monoisotopic Mass: 248.15837493
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)10-11-6-8-12(16-5)9-7-11/h6-9H,10H2,1-5H3
• InChIKey: HPNLRRQVSZVKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-methoxybenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 475250-52-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6034
• LogD (pH = 7.4): 3.6034
• Log P: 3.6034
• Molar Refractivity: 67.1773 cm^3
• Polarizability: 28.378038 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%