2-(2H-1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 812406
• Molecular Formular: C13H17BO4
• Molecular Mass: 248.08268
• Monoisotopic Mass: 248.12198942
• SMILES: CC1(C)OB(OC1(C)C)c1cc2c(cc1)OCO2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10/h5-7H,8H2,1-4H3
• InChIKey: OZPPRBAFKGOJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3,4-METHYLENEDIOXYPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 94838-82-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5847
• LogD (pH = 7.4): 3.5847
• Log P: 3.5847
• Molar Refractivity: 61.48 cm^3
• Polarizability: 26.466482 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%