ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

• ChemBase编号: 9931
• 分子式: C12H9F3N2O4
• 平均质量: 302.2060696
• 单一同位素质量: 302.05144144
• SMILES: c1c(cc(c(c1)C(C(=O)OCC)C#N)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C#N
• InChI: InChI=1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3
• InChIKey: XZCXOZHXSNSXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• IUPAC传统名: ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• 别名: Ethyl α-cyano-2-nitro-4-(trifluoromethyl)phenyl-acetate; Ethyl cyano-[2-nitro-4-(trifluoromethyl)phenyl]acetate

登记号

• MDL号: MFCD01861144
• PubChem SID: 160973238
• PubChem CID: 2774348

理论计算性质

• Acid pKa: 15.701076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7241566
• LogD (pH = 7.4): 2.7241566
• Log P: 2.7241566
• 摩尔折射率: 65.4527 cm^3
• 极化性: 23.50216 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 97%