1,3-dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate

• ChemBase编号: 40584
• 分子式: C12H10F3NO6
• 平均质量: 321.2061096
• 单一同位素质量: 321.04602171
• SMILES: c1(c([N+](=O)[O-])cc(C(F)(F)F)cc1)C(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C12H10F3NO6/c1-21-10(17)9(11(18)22-2)7-4-3-6(12(13,14)15)5-8(7)16(19)20/h3-5,9H,1-2H3
• InChIKey: MBAQGFLNQDHQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
• IUPAC传统名: 1,3-dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
• 别名: dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]malonate; Dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]malonate; Dimethyl [2-nitro-4-(trifluoromethyl)phenyl]malonate 98%; 1,3-dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate; Dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-malonate

登记号

• CAS号: 290825-52-4
• MDL号: MFCD03617804
• PubChem SID: 162045347
• PubChem CID: 2763558

理论计算性质

• Acid pKa: 9.357837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4552336
• LogD (pH = 7.4): 2.4505372
• Log P: 2.4552937
• 摩尔折射率: 66.4939 cm^3
• 极化性: 24.547855 Å^3
• 极化表面积: 98.42 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: 57 - 58 °C; 57-58°C; 63 - 65°C
• 疏水性(logP): 2.058

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%