4,4,5,5-tetramethyl-2-[2-(methylperoxy)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 811312
• Molecular Formular: C13H19BO4
• Molecular Mass: 250.09856
• Monoisotopic Mass: 250.13763949
• SMILES: O1B(OC(C1(C)C)(C)C)c1c(cccc1)OOC
• Canonical SMILES: COOc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)10-8-6-7-9-11(10)16-15-5/h6-9H,1-5H3
• InChIKey: OLHJOAKZMILVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(methylperoxy)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-(methylperoxy)phenyl]-1,3,2-dioxaborolane
• Synonyms: 2-(2-METHOXYLOXYPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9189
• LogD (pH = 7.4): 3.9189
• Log P: 3.9189
• Molar Refractivity: 63.5265 cm^3
• Polarizability: 27.200792 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%