2-{2,2-difluoro-1-[(2-methoxyethoxy)methoxy]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 65249
• Molecular Formular: C12H21BF2O5
• Molecular Mass: 294.0999464
• Monoisotopic Mass: 294.14501061
• SMILES: B1(OC(C(O1)(C)C)(C)C)C(=C(F)F)OCOCCOC
• Canonical SMILES: COCCOCOC(=C(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H21BF2O5/c1-11(2)12(3,4)20-13(19-11)9(10(14)15)18-8-17-7-6-16-5/h6-8H2,1-5H3
• InChIKey: IDWBUWZLOWIIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,2-difluoro-1-[(2-methoxyethoxy)methoxy]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-{2,2-difluoro-1-[(2-methoxyethoxy)methoxy]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[2,2-Difluoro-1-(MEM)ethenyl]-boronic acid pinacol ester

Database IDs

• CAS Number: 1272412-65-3
• MDL Number: MFCD18325179
• PubChem SID: 162030988
• PubChem CID: 66521744

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0872
• LogD (pH = 7.4): 3.0872
• Log P: 3.0872
• Molar Refractivity: 83.6835 cm^3
• Polarizability: 26.929106 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%