4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenol

• ChemBase编号: 93099
• 分子式: C12H14BF3O3
• 平均质量: 274.0439696
• 单一同位素质量: 274.09880937
• SMILES: B1(c2ccc(c(c2)C(F)(F)F)O)OCC(CO1)(C)C
• Canonical SMILES: Oc1ccc(cc1C(F)(F)F)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H14BF3O3/c1-11(2)6-18-13(19-7-11)8-3-4-10(17)9(5-8)12(14,15)16/h3-5,17H,6-7H2,1-2H3
• InChIKey: BEFCQRFDWLSSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenol
• IUPAC传统名: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenol
• 别名: 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenol; 4-Hydroxy-3-(trifluoromethyl)benzeneboronic acid, neopentyl glycol ester

登记号

• PubChem SID: 162104885
• PubChem CID: 51342024

理论计算性质

• Acid pKa: 7.4827385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.671716
• LogD (pH = 7.4): 4.4155087
• Log P: 4.6762
• 摩尔折射率: 59.1784 cm^3
• 极化性: 23.919115 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

安全信息

• 保存注意事项: Irritant/Store under Argond