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

• ChemBase编号: 98517
• 分子式: C15H19BF3NO3
• 平均质量: 329.1224696
• 单一同位素质量: 329.14100853
• SMILES: O1C(C(OB1c1ccc(cc1NC(=O)C)C(F)(F)F)(C)C)(C)C
• Canonical SMILES: CC(=O)Nc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C15H19BF3NO3/c1-9(21)20-12-8-10(15(17,18)19)6-7-11(12)16-22-13(2,3)14(4,5)23-16/h6-8H,1-5H3,(H,20,21)
• InChIKey: IASCEYYAMDKIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide
• 别名: N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide; 2-Acetamido-4-(trifluoromethyl)benzeneboronic acid, pinacol ester 98%; N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl)acetamide

登记号

• CAS号: 1150271-57-0
• PubChem SID: 162105214
• PubChem CID: 45933677

理论计算性质

• Acid pKa: 13.12462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1087
• LogD (pH = 7.4): 4.1086993
• Log P: 4.1087
• 摩尔折射率: 76.5498 cm^3
• 极化性: 29.99506 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold

产品相关信息

• 纯度: 95+%