methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzoate

• ChemBase编号: 93644
• 分子式: C15H9F3N2O7
• 平均质量: 386.2363696
• 单一同位素质量: 386.0361853
• SMILES: O(c1ccc(cc1)C(=O)OC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H9F3N2O7/c1-26-14(21)8-2-4-10(5-3-8)27-13-11(19(22)23)6-9(15(16,17)18)7-12(13)20(24)25/h2-7H,1H3
• InChIKey: YZDMUDGVBSGEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzoate
• IUPAC传统名: methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzoate
• 别名: Methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzenecarboxylate

登记号

• MDL号: MFCD01568619
• PubChem SID: 162080329
• PubChem CID: 2782950

理论计算性质

• Acid pKa: 19.553093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.234827
• LogD (pH = 7.4): 4.234827
• Log P: 4.234827
• 摩尔折射率: 84.9472 cm^3
• 极化性: 30.394758 Å^3
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 127-129°C

安全信息

• 保存注意事项: Irritant