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

• ChemBase ID: 815350
• Molecular Formular: C14H21BO3
• Molecular Mass: 248.12574
• Monoisotopic Mass: 248.15837493
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)10-11-8-6-7-9-12(11)16-5/h6-9H,10H2,1-5H3
• InChIKey: GRCCSTMSCHPJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1310048-96-4

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: 28.378164 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%