4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline

• ChemBase编号: 45079
• 分子式: C12H13F3N2O2Si
• 平均质量: 302.3245296
• 单一同位素质量: 302.06983886
• SMILES: c1(c([N+](=O)[O-])cc(C#C[Si](C)(C)C)c(c1)N)C(F)(F)F
• Canonical SMILES: Nc1cc(c(cc1C#C[Si](C)(C)C)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2Si/c1-20(2,3)5-4-8-6-11(17(18)19)9(7-10(8)16)12(13,14)15/h6-7H,16H2,1-3H3
• InChIKey: NLWOLGFFXMWNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline
• IUPAC传统名: 4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline
• 别名: 4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]phenylamine; 4-Nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)-ethynyl]phenylamine; 4-Nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline; 5-Amino-2-nitro-4-[2-(trimethylsilyl)ethynyl]benzotrifluoride

登记号

• MDL号: MFCD12827775
• PubChem SID: 162049842
• PubChem CID: 45588297

理论计算性质

• Acid pKa: 18.065044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.098999
• LogD (pH = 7.4): 4.099
• Log P: 4.099
• 摩尔折射率: 64.2934 cm^3
• 极化性: 25.618439 Å^3
• 极化表面积: 71.84 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: 155 - 157 °C; 155-157°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%