4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfinyl}aniline

• ChemBase编号: 51337
• 分子式: C12H8ClF3N2OS
• 平均质量: 320.7179296
• 单一同位素质量: 319.99979623
• SMILES: c1(S(=O)c2ccc(N)cc2)ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Nc1ccc(cc1)S(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2OS/c13-10-5-7(12(14,15)16)6-18-11(10)20(19)9-3-1-8(17)2-4-9/h1-6H,17H2
• InChIKey: YAOSSDBUIGFYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfinyl}aniline
• IUPAC传统名: 4-[3-chloro-5-(trifluoromethyl)pyridin-2-ylsulfinyl]aniline
• 别名: 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfinyl}aniline; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfinyl}aniline; 2-[(4-Aminophenyl)sulphinyl]-3-chloro-5-(trifluoromethyl)pyridine; 4-Aminophenyl 3-chloro-5-(trifluoromethyl)pyridin-2-yl sulphoxide; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulphinyl}aniline

登记号

• MDL号: MFCD16140341
• PubChem SID: 162056100
• PubChem CID: 50853254

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8171632
• LogD (pH = 7.4): 2.8176
• Log P: 2.8176055
• 摩尔折射率: 73.7493 cm^3
• 极化性: 27.045908 Å^3
• 极化表面积: 55.98 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: 120 - 122 °C; 120-122°C

安全信息

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

产品相关信息

• 纯度: >95%