1-[7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxol-5-yl]ethan-1-one

• ChemBase ID: 290865
• Molecular Formular: C15H19BO5
• Molecular Mass: 290.11936
• Monoisotopic Mass: 290.13255411
• SMILES: CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2OCOc2c1
• Canonical SMILES: CC(=O)c1cc(B2OC(C(O2)(C)C)(C)C)c2c(c1)OCO2
• InChI: InChI=1S/C15H19BO5/c1-9(17)10-6-11(13-12(7-10)18-8-19-13)16-20-14(2,3)15(4,5)21-16/h6-7H,8H2,1-5H3
• InChIKey: AZCKRWLNQMTQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxol-5-yl]ethanone
• Synonyms: 1-(7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d][1,3]dioxol-5-yl)ethanone

Database IDs

• CAS Number: 1150271-59-2
• PubChem SID: 180676396
• PubChem CID: 46739335

CALCULATED PROPERTIES

• Acid pKa: 15.939016
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8932
• LogD (pH = 7.4): 2.8932
• Log P: 2.8932
• Molar Refractivity: 71.8828 cm^3
• Polarizability: 30.217947 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%