2-[4-(benzyloxy)-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase编号: 93100
• 分子式: C19H20BF3O3
• 平均质量: 364.1665096
• 单一同位素质量: 364.14575956
• SMILES: B1(c2ccc(c(c2)C(F)(F)F)OCc2ccccc2)OCC(C)(C)CO1
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(c(c1)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C19H20BF3O3/c1-18(2)12-25-20(26-13-18)15-8-9-17(16(10-15)19(21,22)23)24-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
• InChIKey: SDWWFKLGRAACRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC传统名: 2-[4-(benzyloxy)-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• 别名: 2-[4-Benzyloxy-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane; 4-(Benzyloxy)-3-(trifluoromethyl)benzeneboronic acid, neopentyl glycol ester

登记号

• PubChem SID: 162104889
• PubChem CID: 51342025

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.4845
• LogD (pH = 7.4): 6.4845
• Log P: 6.4845
• 摩尔折射率: 88.2733 cm^3
• 极化性: 35.2539 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