4-(trifluoromethoxy)-3-(trifluoromethyl)aniline

• ChemBase编号: 94592
• 分子式: C8H5F6NO
• 平均质量: 245.1218192
• 单一同位素质量: 245.02753311
• SMILES: FC(c1c(ccc(c1)N)OC(F)(F)F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OC(F)(F)F
• InChI: InChI=1S/C8H5F6NO/c9-7(10,11)5-3-4(15)1-2-6(5)16-8(12,13)14/h1-3H,15H2
• InChIKey: ZXYQQLFHWWMQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
• IUPAC传统名: 4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
• 别名: 4-(Trifluoromethoxy)-3-(trifluoromethyl)aniline; 4-Amino-alpha,alpha,alpha-trifluoro-2-(trifluoromethyl)anisole; 5-Amino-2-(trifluoromethoxy)benzotrifluoride 98%

登记号

• CAS号: 104678-68-4
• MDL号: MFCD04972664
• PubChem SID: 162081246
• PubChem CID: 13648524

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4501598
• LogD (pH = 7.4): 3.4532404
• Log P: 3.45328
• 摩尔折射率: 39.8024 cm^3
• 极化性: 15.188755 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: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold