{4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}boronic acid

• ChemBase编号: 100158
• 分子式: C13H9BF3NO5
• 平均质量: 327.0204696
• 单一同位素质量: 327.05258745
• SMILES: O(c1ccc(cc1)B(O)O)c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OB(c1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
• InChI: InChI=1S/C13H9BF3NO5/c15-13(16,17)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H
• InChIKey: LRLZDRJPJDCDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}boronic acid
• IUPAC传统名: 4-[2-nitro-4-(trifluoromethyl)phenoxy]phenylboronic acid
• 别名: 4-(4-Boronophenoxy)-3-nitrobenzotrifluoride; 4-Boronophenyl 2-nitro-4-(trifluoromethyl)phenyl ether; 4-[2-Nitro-4-(trifluoromethyl)phenoxy]benzeneboronic acid

登记号

• MDL号: MFCD09800896
• PubChem SID: 162086425
• PubChem CID: 45933775

理论计算性质

• Acid pKa: 8.825603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.904996
• LogD (pH = 7.4): 3.8892846
• Log P: 3.9052
• 摩尔折射率: 70.1427 cm^3
• 极化性: 27.030588 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant