N-[5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

• ChemBase编号: 99384
• 分子式: C14H19BFNO3
• 平均质量: 279.1149632
• 单一同位素质量: 279.14420209
• SMILES: N(c1c(ccc(c1)F)B1OC(C(O1)(C)C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(F)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BFNO3/c1-9(18)17-12-8-10(16)6-7-11(12)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
• InChIKey: PRDXPRJIXNWRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC传统名: N-[5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• 别名: 2-(Acetylamino)-4-fluorobenzeneboronic acid, pinacol ester; 2-Acetamido-4-fluorobenzeneboronic acid, pinacol ester; N-(5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide

登记号

• CAS号: 1150271-67-2
• PubChem SID: 162085652
• PubChem CID: 46739379

理论计算性质

• Acid pKa: 12.893528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3654
• LogD (pH = 7.4): 3.3653986
• Log P: 3.3654
• 摩尔折射率: 70.7925 cm^3
• 极化性: 28.561306 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Nitrogen

产品相关信息

• 纯度: 95+%