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

• ChemBase ID: 101070
• Molecular Formular: C14H19BO3
• Molecular Mass: 246.10986
• Monoisotopic Mass: 246.14272487
• SMILES: B1(c2c3OCCc3ccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc2c1OCC2
• InChI: InChI=1S/C14H19BO3/c1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-7H,8-9H2,1-4H3
• InChIKey: HCAAUTYLSSDHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2,3-dihydro-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)-2,3-dihydrobenzo[b]furan; 2-(2,3-Dihydrobenzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 934586-50-2
• MDL Number: MFCD11109314
• PubChem SID: 162088202
• PubChem CID: 43811027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6294
• LogD (pH = 7.4): 3.6294
• Log P: 3.6294
• Molar Refractivity: 65.4859 cm^3
• Polarizability: 27.551392 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%