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

• ChemBase ID: 140614
• Molecular Formular: C14H23BO2
• Molecular Mass: 234.14222
• Monoisotopic Mass: 234.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/C1=CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/C1=CCCCC1
• InChI: InChI=1S/C14H23BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h8,10-11H,5-7,9H2,1-4H3/b11-10+
• InChIKey: KSZSVSZZECWICY-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(cyclohex-1-en-1-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(E)-2-(cyclohex-1-en-1-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[(1E)-2-(1-Cyclohexen-1-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(1-Cyclohexenyl)vinylboronic acid pinacol ester; 反式-2-(1-环己烯基)乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 245432-97-7
• MDL Number: MFCD08705304
• PubChem SID: 24884851; 162234856
• PubChem CID: 11310851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1449
• LogD (pH = 7.4): 4.1449
• Log P: 4.1449
• Molar Refractivity: 67.395 cm^3
• Polarizability: 27.963047 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.963 g/mL at 25 °C
• Refractive Index: n20/D 1.505

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H23BO2

DETAILS

Sigma Aldrich - 676373

Packaging
1, 5 g in glass bottle