2-(4-bromophenoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 229959
• 分子式: C13H9BrF3NO
• 平均质量: 332.1158696
• 单一同位素质量: 330.98196057
• SMILES: C(c1cc(c(Oc2ccc(Br)cc2)cc1)N)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H9BrF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2
• InChIKey: TVNUQAGFIPEJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromophenoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(4-bromophenoxy)-5-(trifluoromethyl)aniline
• 别名: 2-(4-Bromo-phenoxy)-5-trifluoromethyl-phenylamine

登记号

• MDL号: MFCD03966882
• PubChem SID: 164285869
• PubChem CID: 2392304

理论计算性质

• Acid pKa: 19.854864
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.2910805
• LogD (pH = 7.4): 4.2912064
• Log P: 4.2912083
• 摩尔折射率: 70.5957 cm^3
• 极化性: 25.863617 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

理化性质

• 熔点: 19 - 21°C
• 疏水性(logP): 5.429

产品相关信息

• 纯度: 95%