4,4,5,5-tetramethyl-2-[(E)-2-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,2-dioxaborolane

• ChemBase ID: 295012
• Molecular Formular: C20H30B2O4
• Molecular Mass: 356.0718
• Monoisotopic Mass: 356.23302024
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C(\B1OC(C(O1)(C)C)(C)C)/c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C(\B1OC(C(O1)(C)C)(C)C)/c1ccccc1
• InChI: InChI=1S/C20H30B2O4/c1-17(2)18(3,4)24-21(23-17)14-16(15-12-10-9-11-13-15)22-25-19(5,6)20(7,8)26-22/h9-14H,1-8H3/b16-14-
• InChIKey: VQWACXAYGMFHOQ-PEZBUJJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(E)-2-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(E)-2-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,2-dioxaborolane
• Synonyms: cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)styrene; (E)-alpha,beta-Styrenediboronic acid bis(pinacol) ester; (E)-alpha,beta-苯乙烯二硼酸双(频那醇)酯

Database IDs

• CAS Number: 173603-23-1
• MDL Number: MFCD02683500
• Beilstein Number: 8855562
• PubChem SID: 180680543
• PubChem CID: 6393421

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4909
• LogD (pH = 7.4): 5.4909
• Log P: 5.4909
• Molar Refractivity: 95.0561 cm^3
• Polarizability: 41.232094 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69-73°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%