2-[4-(benzyloxy)-3-(trifluoromethyl)phenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane

• ChemBase编号: 93101
• 分子式: C20H22BF3O3
• 平均质量: 378.1930896
• 单一同位素质量: 378.16140962
• SMILES: B1(c2cc(c(cc2)OCc2ccccc2)C(F)(F)F)OC(CC(O1)C)(C)C
• Canonical SMILES: CC1OB(OC(C1)(C)C)c1ccc(c(c1)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C20H22BF3O3/c1-14-12-19(2,3)27-21(26-14)16-9-10-18(17(11-16)20(22,23)24)25-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: SGAGEEIYQHBNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)-3-(trifluoromethyl)phenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC传统名: 2-[4-(benzyloxy)-3-(trifluoromethyl)phenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
• 别名: 2-[4-Benzyloxy-3-(trifluoromethyl)phenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane; 4-(Benzyloxy)-3-(trifluoromethyl)benzeneboronic acid, hexylene glycol ester

登记号

• PubChem SID: 162104886
• PubChem CID: 51342026

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.281
• LogD (pH = 7.4): 6.281
• Log P: 6.281
• 摩尔折射率: 92.9898 cm^3
• 极化性: 37.081894 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon