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

• ChemBase ID: 144237
• Molecular Formular: C11H19BO3
• Molecular Mass: 210.07776
• Monoisotopic Mass: 210.14272487
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1=CCCCO1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCCCO1
• InChI: InChI=1S/C11H19BO3/c1-10(2)11(3,4)15-12(14-10)9-7-5-6-8-13-9/h7H,5-6,8H2,1-4H3
• InChIKey: RNRIMDSCBRDPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1025707-93-0
• MDL Number: MFCD07368233
• PubChem SID: 162238453
• PubChem CID: 16414196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1978
• LogD (pH = 7.4): 3.1978
• Log P: 3.1978
• Molar Refractivity: 64.2003 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

• Flash Point: 102 °C; 215.6 °F
• Density: 1.014 g/mL at 25 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 731595

Packaging
1, 5 g in glass bottle