4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

• ChemBase编号: 143083
• 分子式: C13H16BF3O3
• 平均质量: 288.0705496
• 单一同位素质量: 288.11445943
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-5-7-10(8-6-9)18-13(15,16)17/h5-8H,1-4H3
• InChIKey: ZSFXWWRILASQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• 别名: 4,4,5,5-四甲基-2-(4-(三氟甲氧基)苯基)-1,3,2-二氧杂硼烷; 4-(三氟甲氧基)苯硼酸频哪醇酯; 4,4,5,5-Tetramethyl-2-(4-(trifluoromethoxy)phenyl)-1,3,2-dioxaborolane; 4-(Trifluoromethoxy)phenylboronic acid pinacol ester; 4,4,5,5-TETRAMETHYL-2-(4-TRIFLUOROMETHOXYPHENYL)-1,3,2-DIOXABOROLANE

登记号

• CAS号: 474709-28-9
• MDL号: MFCD05863920
• PubChem SID: 162237306
• PubChem CID: 2760603

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5829
• LogD (pH = 7.4): 5.5829
• Log P: 5.5829
• 摩尔折射率: 58.7834 cm^3
• 极化性: 25.8117 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 60-65 °C

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C13H16BF3O3

详细说明

Sigma Aldrich - 715506

包装
1, 5 g in glass bottle