2-(4-chloro-3-methylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 19765
• 分子式: C14H11ClF3NO
• 平均质量: 301.6914496
• 单一同位素质量: 301.04812632
• SMILES: C(c1cc(c(Oc2cc(c(cc2)Cl)C)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc(c(c1)C)Cl)C(F)(F)F
• InChI: InChI=1S/C14H11ClF3NO/c1-8-6-10(3-4-11(8)15)20-13-5-2-9(7-12(13)19)14(16,17)18/h2-7H,19H2,1H3
• InChIKey: AHEYNOXXBDIERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(4-chloro-3-methylphenoxy)-5-(trifluoromethyl)aniline
• 别名: 2-(4-Chloro-3-methylphenoxy)-5-(trifluoromethyl)-phenylamine

登记号

• MDL号: MFCD08687394
• PubChem SID: 160983072
• PubChem CID: 26189397

理论计算性质

• Acid pKa: 19.854864
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.639781
• LogD (pH = 7.4): 4.6399198
• Log P: 4.6399217
• 摩尔折射率: 72.8189 cm^3
• 极化性: 26.537575 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false