1-[1,2-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohexan-1-ol

• ChemBase ID: 75185
• Molecular Formular: C20H36B2O5
• Molecular Mass: 378.11884
• Monoisotopic Mass: 378.27488505
• SMILES: B1(OC(C)(C(O1)(C)C)C)/C(=C/B1OC(C(O1)(C)C)(C)C)/C1(CCCCC1)O
• Canonical SMILES: OC1(CCCCC1)/C(=C\B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H36B2O5/c1-16(2)17(3,4)25-21(24-16)14-15(20(23)12-10-9-11-13-20)22-26-18(5,6)19(7,8)27-22/h14,23H,9-13H2,1-8H3
• InChIKey: AEMMRANIQHBQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,2-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[1,2-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohexan-1-ol
• Synonyms: 1-[(E)-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclohexan-1-ol; (E)-1-(1-Hydroxycyclohexyl)ethene-1,2-diboronic acid, pinacol diester; 1-(cis-1,2-Bis(4,4,5,5,-tetramethyl-1,3,2-dioxaborolan-2-yl))vinylcyclohexan-1-ol; (E)-1-(1-Hydroxycyclohexyl)ethene-1,2-diboronic acid bis(pinacol) ester; 1-(顺式-1,2-双(4,4,5,5,-四甲基-1,3,2-二氧杂环硼戊烷-2-基))乙烯基环己烷-1-醇; (E)-1-(1-羟基环己基)乙烯-1,2-二硼酸二(频哪醇)酯

Database IDs

• CAS Number: 264144-69-6
• MDL Number: MFCD03453670
• PubChem SID: 24874632; 162040103
• PubChem CID: 44118709

CALCULATED PROPERTIES

• Acid pKa: 14.063943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.292
• LogD (pH = 7.4): 4.292
• Log P: 4.292
• Molar Refractivity: 97.6396 cm^3
• Polarizability: 42.494408 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-90 °C(lit.)

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H10(OH)C(BO2C2(CH3)4)CH(BO2C2(CH3)4)

DETAILS

Sigma Aldrich - 527610

Packaging
1 g in glass bottle