ethyl 2-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

• ChemBase编号: 291171
• 分子式: C16H22BFO4
• 平均质量: 308.1528832
• 单一同位素质量: 308.1595178
• SMILES: O=C(OCC)Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CCOC(=O)Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C16H22BFO4/c1-6-20-14(19)10-11-7-8-13(18)12(9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3
• InChIKey: BHCZXEKKIGVXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• 别名: Ethyl 2-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate

登记号

• CAS号: 1198615-88-1
• MDL号: MFCD18383985
• PubChem SID: 180676702
• PubChem CID: 58539415

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.045
• LogD (pH = 7.4): 4.045
• Log P: 4.045
• 摩尔折射率: 76.7548 cm^3
• 极化性: 31.809513 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%