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

• ChemBase ID: 101172
• Molecular Formular: C11H21BO3
• Molecular Mass: 212.09364
• Monoisotopic Mass: 212.15837493
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1CCOCC1
• InChI: InChI=1S/C11H21BO3/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h9H,5-8H2,1-4H3
• InChIKey: NLSMOSUUBUCSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
• Synonyms: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tetrahydropyran

Database IDs

• CAS Number: 1131912-76-9
• MDL Number: MFCD11506065
• PubChem SID: 162088206
• PubChem CID: 42614649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3755
• LogD (pH = 7.4): 2.3755
• Log P: 2.3755
• Molar Refractivity: 54.2732 cm^3
• Polarizability: 23.593615 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%