tert-butyl N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase编号: 796880
• 分子式: C17H25BFNO4
• 平均质量: 337.1941032
• 单一同位素质量: 337.18606691
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BFNO4/c1-15(2,3)22-14(21)20-13-9-8-11(10-12(13)19)18-23-16(4,5)17(6,7)24-18/h8-10H,1-7H3,(H,20,21)
• InChIKey: KETIHPKFQXFMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC传统名: tert-butyl N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• 别名: tert-Butyl 2-fluoro-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenylcarbaMate

登记号

• CAS号: 262444-42-8

理论计算性质

• Acid pKa: 11.752689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8244996
• LogD (pH = 7.4): 4.824481
• Log P: 4.8245
• 摩尔折射率: 86.2217 cm^3
• 极化性: 34.782913 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%