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

• ChemBase ID: 77981
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: O1CCOc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-12(9-10)17-8-7-16-11/h5-6,9H,7-8H2,1-4H3
• InChIKey: WIIBAHCYWOUFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 1,4-Benzodioxane-6-boronic acid, pinacol ester; 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzodioxane; 2,3-Dihydro-1,4-benzodioxine-6-boronic acid, pinacol ester

Database IDs

• CAS Number: 517874-21-4
• MDL Number: MFCD05663890
• PubChem SID: 162042820
• PubChem CID: 2760592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2172
• LogD (pH = 7.4): 3.2172
• Log P: 3.2172
• Molar Refractivity: 66.6705 cm^3
• Polarizability: 28.308004 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-55°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%; 98%