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

• ChemBase编号: 140945
• 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/c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BF2O2/c1-13(2)14(3,4)19-15(18-13)8-7-10-5-6-11(16)9-12(10)17/h5-9H,1-4H3/b8-7+
• InChIKey: BMZXZTQQERUFEM-BQYQJAHWSA-N

名称和登记号

名称

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

登记号

• CAS号: 736987-78-3
• MDL号: MFCD08276857
• PubChem SID: 162235182; 24884698
• PubChem CID: 16218154

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: 26.868397 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: 103-105 °C/0.2-0.3 mmHg
• 闪点: >110 °C; >230 °F
• 密度: 1.099 g/mL at 25 °C
• 折射率: n20/D 1.503

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 96%
• Empirical Formula (Hill Notation): C14H17BF2O2

详细说明

Sigma Aldrich - 664871

包装
1, 5 g in glass bottle