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

• ChemBase编号: 144587
• 分子式: C14H17BF2O2
• 平均质量: 266.0913864
• 单一同位素质量: 266.12896662
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(/C=C/B2OC(C(O2)(C)C)(C)C)cc(c1)F
• InChI: InChI=1S/C14H17BF2O2/c1-13(2)14(3,4)19-15(18-13)6-5-10-7-11(16)9-12(17)8-10/h5-9H,1-4H3/b6-5+
• InChIKey: LKRHAXIALBYDDQ-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 反式-2-(3,5-二氟苯基)乙烯基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 反式-2-(3,5-二氟苯基)乙烯基硼酸频哪醇酯; (E)-2-(3,5-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[(1E)-2-(3,5-Difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(3,5-Difluorophenyl)vinyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(3,5-Difluorophenyl)vinyl boronic acid pinacol ester

登记号

• CAS号: 1073354-58-1
• MDL号: MFCD08457659
• PubChem SID: 162238799; 24885026
• PubChem CID: 16218219

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9148
• LogD (pH = 7.4): 4.9148
• Log P: 4.9148
• 摩尔折射率: 65.9224 cm^3
• 极化性: 26.86721 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 127-130 °C/2.4 mmHg
• 闪点: >110 °C; >230 °F
• 密度: 1.084 g/mL at 25 °C
• 折射率: n20/D 1.5002

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥96%
• Empirical Formula (Hill Notation): C14H17BF2O2

详细说明

Sigma Aldrich - 669199

包装
1 g in glass bottle