2-{3-[(1,3-dioxolan-2-yl)methoxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 811913
• Molecular Formular: C16H23BO5
• Molecular Mass: 306.16182
• Monoisotopic Mass: 306.16385424
• SMILES: O1B(OC(C1(C)C)(C)C)c1cc(ccc1)OCC1OCCO1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)OCC1OCCO1
• InChI: InChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)12-6-5-7-13(10-12)20-11-14-18-8-9-19-14/h5-7,10,14H,8-9,11H2,1-4H3
• InChIKey: TZLCWSFHDYVTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1,3-dioxolan-2-yl)methoxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-(1,3-dioxolan-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[3-([1,3]DIOXOLAN-2-YLMETHOXY)-PHENYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

Database IDs

• CAS Number: 850411-08-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4779
• LogD (pH = 7.4): 3.4779
• Log P: 3.4779
• Molar Refractivity: 77.0319 cm^3
• Polarizability: 32.706165 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%