4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane

• ChemBase ID: 74834
• Molecular Formular: C17H32B2O4
• Molecular Mass: 322.05558
• Monoisotopic Mass: 322.2486703
• SMILES: B1(/C(=C\B2OC(C)(C)C(O2)(C)C)/CCC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CCC/C(=C/B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H32B2O4/c1-10-11-13(19-22-16(6,7)17(8,9)23-19)12-18-20-14(2,3)15(4,5)21-18/h12H,10-11H2,1-9H3
• InChIKey: MXQDNQSRLNMUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane
• Synonyms: 1-cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentene; 1-cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxoboralan-2-yl)pentene; (E)-1-Pentene-1,2-diboronic acid bis(pinacol) ester; (E)-1-戊烯-1,2-二硼酸双(频那醇)酯

Database IDs

• CAS Number: 307531-75-5
• MDL Number: MFCD03093909; MFCD03453052
• PubChem SID: 162039752
• PubChem CID: 5708400

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0663
• LogD (pH = 7.4): 5.0663
• Log P: 5.0663
• Molar Refractivity: 84.1631 cm^3
• Polarizability: 37.08169 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 301-303°C
• Boiling Point: 301-303°C
• Flash Point: 76°C; 76°C(168°F)
• Density: 0.954
• Refractive Index: 1.455; 1.4550

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%