2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethan-1-ol

• ChemBase编号: 310852
• 分子式: C9H9F3N2O3
• 平均质量: 250.1745696
• 单一同位素质量: 250.05652682
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2
• InChIKey: NJZCRXQWPNNJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethanol
• 别名: 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethanol

登记号

• CAS号: 10442-83-8
• MDL号: MFCD00117089

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2237546
• LogD (pH = 7.4): 2.2237544
• Log P: 2.2237546
• 摩尔折射率: 54.8383 cm^3
• 极化性: 19.104147 Å^3
• 极化表面积: 75.4 Å^2