2-(1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 101551
• Molecular Formular: C14H17BO3
• Molecular Mass: 244.09398
• Monoisotopic Mass: 244.1270748
• SMILES: B1(c2c3occc3ccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc2c1occ2
• InChI: InChI=1S/C14H17BO3/c1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-9H,1-4H3
• InChIKey: DNZVVIZYTCIYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]furan

Database IDs

• CAS Number: 1192755-14-8
• MDL Number: MFCD13810042
• PubChem SID: 162086801
• PubChem CID: 45790048

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: 28.399122 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%