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

• ChemBase ID: 78259
• Molecular Formular: C14H17BO3
• Molecular Mass: 244.09398
• Monoisotopic Mass: 244.1270748
• SMILES: O1B(c2ccc3c(c2)cco3)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)cco2
• InChI: InChI=1S/C14H17BO3/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9H,1-4H3
• InChIKey: ZQCCCOMKYKVFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 519054-55-8
• MDL Number: MFCD04115374
• PubChem SID: 162043044
• PubChem CID: 2795190

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: 28.396112 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C
• Boiling Point: 90-120/0mmHg°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 97%; 98%