4-[3,5-bis(trifluoromethyl)phenoxy]aniline

• ChemBase编号: 97536
• 分子式: C14H9F6NO
• 平均质量: 321.2177792
• 单一同位素质量: 321.05883323
• SMILES: O(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F6NO/c15-13(16,17)8-5-9(14(18,19)20)7-12(6-8)22-11-3-1-10(21)2-4-11/h1-7H,21H2
• InChIKey: NVVAZFXYMGPKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3,5-bis(trifluoromethyl)phenoxy]aniline
• IUPAC传统名: 4-[3,5-bis(trifluoromethyl)phenoxy]aniline
• 别名: 4-[3,5-Bis(trifluoromethyl)phenoxy]aniline; 4-Amino-3',5'-bis(trifluoromethyl)diphenyl ether 95+%

登记号

• CAS号: 57688-35-4
• MDL号: MFCD00662561
• PubChem SID: 162084143
• PubChem CID: 2741255

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.391819
• LogD (pH = 7.4): 4.400196
• Log P: 4.400304
• 摩尔折射率: 68.9466 cm^3
• 极化性: 24.291563 Å^3
• 极化表面积: 35.25 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: 64-66°C

安全信息

• 保存注意事项: Irritant