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

• ChemBase编号: 99394
• 分子式: C13H15BClF3O2
• 平均质量: 306.5162096
• 单一同位素质量: 306.08057246
• SMILES: B1(c2cc(c(cc2)Cl)C(F)(F)F)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)8-5-6-10(15)9(7-8)13(16,17)18/h5-7H,1-4H3
• InChIKey: VBNMWVUQPRYIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-[4-Chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotrifluoride; 4-Chloro-3-(trifluoromethyl)benzeneboronic acid, pinacol ester; 4-CHLORO-3-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER

登记号

• CAS号: 445303-09-3
• MDL号: MFCD06657823
• PubChem SID: 162085662
• PubChem CID: 17750238

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3012
• LogD (pH = 7.4): 5.3012
• Log P: 5.3012
• 摩尔折射率: 66.4916 cm^3
• 极化性: 27.028494 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: false

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 98%