2-(3-methoxyphenoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 19755
• 分子式: C14H12F3NO2
• 平均质量: 283.2457896
• 单一同位素质量: 283.08201329
• SMILES: C(c1cc(c(Oc2cc(OC)ccc2)cc1)N)(F)(F)F
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2/c1-19-10-3-2-4-11(8-10)20-13-6-5-9(7-12(13)18)14(15,16)17/h2-8H,18H2,1H3
• InChIKey: WEXACIKWNVQKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(3-methoxyphenoxy)-5-(trifluoromethyl)aniline
• 别名: 2-(3-Methoxyphenoxy)-5-(trifluoromethyl)aniline; 2-(3-Methoxy-phenoxy)-5-trifluoromethyl-phenylamine

登记号

• MDL号: MFCD03966849
• PubChem SID: 160983062
• PubChem CID: 2392236

理论计算性质

• Acid pKa: 19.850258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3646197
• LogD (pH = 7.4): 3.364782
• Log P: 3.3647842
• 摩尔折射率: 69.4361 cm^3
• 极化性: 25.399525 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 87 - 89°C
• 疏水性(logP): 4.485

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%