4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol

• ChemBase编号: 292166
• 分子式: C13H16BF3O3
• 平均质量: 288.0705496
• 单一同位素质量: 288.11445943
• SMILES: Oc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)10-6-5-8(18)7-9(10)13(15,16)17/h5-7,18H,1-4H3
• InChIKey: BDBDHVQVHJGEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol
• 别名: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol

登记号

• CAS号: 1029439-76-6
• MDL号: MFCD15143616
• PubChem SID: 180677697
• PubChem CID: 53217349

理论计算性质

• Acid pKa: 8.254345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4980383
• LogD (pH = 7.4): 4.442112
• Log P: 4.4988
• 摩尔折射率: 63.6677 cm^3
• 极化性: 25.729227 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%