N-methyl-3-(trifluoromethyl)aniline

• ChemBase编号: 57394
• 分子式: C8H8F3N
• 平均质量: 175.1510296
• 单一同位素质量: 175.06088392
• SMILES: c1ccc(cc1NC)C(F)(F)F
• Canonical SMILES: CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5,12H,1H3
• InChIKey: SRTKIHVQZYXHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(trifluoromethyl)aniline
• IUPAC传统名: N-methyl-3-(trifluoromethyl)aniline
• 别名: METHYL-(3-TRIFLUOROMETHYL-PHENYL)-AMINE; N-Methyl-3-(trifluoromethyl)aniline; 3-(Methylamino)benzotrifluoride; N-Methyl-3-(trifluoromethyl)aniline

登记号

• CAS号: 2026-70-2
• MDL号: MFCD07368696
• PubChem SID: 162062157
• PubChem CID: 2783214

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3032587
• LogD (pH = 7.4): 2.3236067
• Log P: 2.3238723
• 摩尔折射率: 42.2255 cm^3
• 极化性: 14.450813 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%