N-ethyl-2-nitro-4-trifluoromethanesulfonylaniline

• ChemBase编号: 124882
• 分子式: C9H9F3N2O4S
• 平均质量: 298.2389696
• 单一同位素质量: 298.02351244
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(cc1)NCC
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O4S/c1-2-13-7-4-3-6(5-8(7)14(15)16)19(17,18)9(10,11)12/h3-5,13H,2H2,1H3
• InChIKey: GRMROGBILXDRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-nitro-4-trifluoromethanesulfonylaniline
• IUPAC传统名: N-ethyl-2-nitro-4-trifluoromethanesulfonylaniline
• 别名: N-ethyl-2-nitro-4-((trifluoromethyl)sulfonyl)aniline; Ethyl-(2-nitro-4-trifluoromethanesulfonyl-phenyl)-amine

登记号

• MDL号: MFCD00616952
• PubChem SID: 162219235
• PubChem CID: 2894892

理论计算性质

• Acid pKa: 13.230714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3415353
• LogD (pH = 7.4): 3.3415346
• Log P: 3.3415353
• 摩尔折射率: 62.1587 cm^3
• 极化性: 22.738493 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.595

产品相关信息

• 纯度: 95%