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

• ChemBase ID: 140767
• Molecular Formular: C16H23BO4
• Molecular Mass: 290.16242
• Monoisotopic Mass: 290.16893962
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/B2OC(C(O2)(C)C)(C)C)cc(c1)OC
• InChI: InChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)8-7-12-9-13(18-5)11-14(10-12)19-6/h7-11H,1-6H3/b8-7+
• InChIKey: NTOQJUAKAYKAPE-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; E-2-(3,5-Dimethoxyphenyl)vinylboronic acid pinacol ester; trans-2-(3,5-Dimethoxyphenyl)vinylboronic acid pinacol ester; (E)-2-(3,5-Dimethoxystyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; E-2-(3,5-二甲氧基苯基)乙烯基硼酸频哪醇酯; 反式-2-(3,5-二甲氧基苯基)乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-86-5
• MDL Number: MFCD09038437
• PubChem SID: 162235007; 24884838
• PubChem CID: 16218185

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1304
• LogD (pH = 7.4): 4.1304
• Log P: 4.1304
• Molar Refractivity: 78.416 cm^3
• Polarizability: 32.56656 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-62 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C16H23BO4

DETAILS

Sigma Aldrich - 676160

Packaging
1 g in glass bottle