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

• ChemBase ID: 74836
• Molecular Formular: C20H30B2O4
• Molecular Mass: 356.0718
• Monoisotopic Mass: 356.23302024
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C(=C/B1OC(C)(C)C(O1)(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
• InChIKey: VQWACXAYGMFHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[1-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[1-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; cis-2-Phenylvinyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane); (E)-Phenyl-1,2-ethylenediboronic acid bis(pinacol) ester; cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)styrene; 顺式-1,2-双(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯乙烯; 顺式-2-苯乙烯基-1,2-双(4,4,5,5-四甲基-1,3,2-二氧杂硼烷); (E)-苯基-1,2-亚乙基二硼酸双(频哪醇)酯

Database IDs

• CAS Number: 173603-23-1
• MDL Number: MFCD03453056; MFCD02683500
• PubChem SID: 162039754; 24874628
• PubChem CID: 5708401

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(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H30B2O4

DETAILS

Sigma Aldrich - 527572

Packaging
1, 5 g in glass bottle