2-[(E)-2-(4-ethylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 140811
• Molecular Formular: C16H23BO2
• Molecular Mass: 258.16362
• Monoisotopic Mass: 258.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO2/c1-6-13-7-9-14(10-8-13)11-12-17-18-15(2,3)16(4,5)19-17/h7-12H,6H2,1-5H3/b12-11+
• InChIKey: WXXFAINZQODXKD-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-ethylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(E)-2-(4-ethylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(E-2-(4-Ethylphenyl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; E-2-(4-Ethylphenyl)vinylboronic acid pinacol ester; trans-2-(4-Ethylphenyl)vinylboronic acid pinacol ester; 2-[trans-2-(4-Ethylphenyl)vinyl]-4,4,5,5-tetramethyl[1,3,2]dioxaborolane; 4-Ethyl-trans-beta-styrylboronic acid pinacol ester; 2-(E-2-(4-乙苯基)乙烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷; E-2-(4-乙苯基)乙烯基硼酸频哪醇酯; 4-乙基-反-BETA-苯乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 870717-91-2
• MDL Number: MFCD08276837
• PubChem SID: 24884603; 162235051
• PubChem CID: 16218145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4993
• LogD (pH = 7.4): 5.4993
• Log P: 5.4993
• Molar Refractivity: 75.1318 cm^3
• Polarizability: 31.177116 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 46-51 °C
• Flash Point: >110 °C; >110°C(230°F); >230 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H23BO2

DETAILS

Sigma Aldrich - 662798

Packaging
1, 5 g in glass bottle