2-[2-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 64999
• Molecular Formular: C20H25BO3
• Molecular Mass: 324.2217
• Monoisotopic Mass: 324.18967506
• SMILES: c1cc(c(B2OC(C(O2)(C)C)(C)C)cc1C)OCc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C20H25BO3/c1-15-11-12-18(22-14-16-9-7-6-8-10-16)17(13-15)21-23-19(2,3)20(4,5)24-21/h6-13H,14H2,1-5H3
• InChIKey: VEPULHNEQKEFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Benzyloxy-5-methylphenylboronic acid pinacol ester

Database IDs

• CAS Number: 1204580-85-7
• MDL Number: MFCD13152011
• PubChem SID: 162030738
• PubChem CID: 56923639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8915
• LogD (pH = 7.4): 5.8915
• Log P: 5.8915
• Molar Refractivity: 91.8301 cm^3
• Polarizability: 37.896294 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%