2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 101857
• Molecular Formular: C11H19BO3
• Molecular Mass: 210.07776
• Monoisotopic Mass: 210.14272487
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1=CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCOCC1
• InChI: InChI=1S/C11H19BO3/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h5H,6-8H2,1-4H3
• InChIKey: DOSGEBYQRMBTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyran; 2-(3,6-Dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3,6-Dihydro-2H-pyran-4-boronic acid pinacol ester; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran; 2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 287944-16-5
• MDL Number: MFCD11052631; MFCD00014697
• PubChem SID: 162089176
• PubChem CID: 11218053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7225
• LogD (pH = 7.4): 1.7225
• Log P: 1.7225
• Molar Refractivity: 55.6836 cm^3
• Polarizability: 23.351263 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H19BO3

DETAILS

Sigma Aldrich - 721352

Packaging
1 g in glass bottle