4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine

• ChemBase编号: 99452
• 分子式: C17H23BF3NO3
• 平均质量: 357.1756296
• 单一同位素质量: 357.17230866
• SMILES: O1B(c2cc(ccc2N2CCOCC2)C(F)(F)F)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C17H23BF3NO3/c1-15(2)16(3,4)25-18(24-15)13-11-12(17(19,20)21)5-6-14(13)22-7-9-23-10-8-22/h5-6,11H,7-10H2,1-4H3
• InChIKey: FGPWVOFEKZVCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
• IUPAC传统名: 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
• 别名: 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine; 4-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine; 2-Morpholin-4-yl-5-(trifluoromethyl)benzeneboronic acid, pinacol ester 97%

登记号

• CAS号: 906352-77-0
• MDL号: MFCD09064984
• PubChem SID: 162085717
• PubChem CID: 24229575

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.705
• LogD (pH = 7.4): 4.705
• Log P: 4.705
• 摩尔折射率: 85.1899 cm^3
• 极化性: 33.544186 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118-119°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%