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

• ChemBase ID: 77926
• Molecular Formular: C14H17BO3
• Molecular Mass: 244.09398
• Monoisotopic Mass: 244.1270748
• SMILES: o1c2ccccc2c(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1coc2c1cccc2
• InChI: InChI=1S/C14H17BO3/c1-13(2)14(3,4)18-15(17-13)11-9-16-12-8-6-5-7-10(11)12/h5-9H,1-4H3
• InChIKey: JSWDWMBIBSINSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(1-benzofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]furan; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]furan; Benzo[b]furan-3-boronic acid, pinacol ester

Database IDs

• CAS Number: 796851-30-4
• MDL Number: MFCD11841067
• PubChem SID: 162042767
• PubChem CID: 43811031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1792
• LogD (pH = 7.4): 4.1792
• Log P: 4.1792
• Molar Refractivity: 64.5542 cm^3
• Polarizability: 28.40229 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%