2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

• ChemBase编号: 54503
• 分子式: C14H19BF3NO4
• 平均质量: 333.1111696
• 单一同位素质量: 333.13592315
• SMILES: c1(cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)OC)C(F)(F)F
• Canonical SMILES: COc1c(OC)ncc(c1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H19BF3NO4/c1-12(2)13(3,4)23-15(22-12)9-8(14(16,17)18)7-19-11(21-6)10(9)20-5/h7H,1-6H3
• InChIKey: HMUKCBZNHGKNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• 别名: 2,3-Dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine; 2,3-Dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

登记号

• MDL号: MFCD18374096
• PubChem SID: 162059266
• PubChem CID: 50989275

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6644995
• LogD (pH = 7.4): 3.6645
• Log P: 3.6645
• 摩尔折射率: 72.7698 cm^3
• 极化性: 29.364326 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C14H19BF3NO4

详细说明

Sigma Aldrich - ADE000163

Other Notes
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