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

• ChemBase编号: 51335
• 分子式: C12H8ClF3N2S
• 平均质量: 304.7185296
• 单一同位素质量: 304.00488161
• SMILES: C(c1cc(c(nc1)Sc1ccc(N)cc1)Cl)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2S/c13-10-5-7(12(14,15)16)6-18-11(10)19-9-3-1-8(17)2-4-9/h1-6H,17H2
• InChIKey: XVXIISPKZDCVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline
• IUPAC传统名: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline
• 别名: 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}aniline; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}aniline; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulphanyl}aniline; 2-[(4-Aminophenyl)sulphanyl]-3-chloro-5-(trifluoromethyl)pyridine; 4-Aminophenyl 3-chloro-5-(trifluoromethyl)pyridin-2-yl sulphide; 4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}aniline

登记号

• MDL号: MFCD13459218
• PubChem SID: 162056098
• PubChem CID: 50853241

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1893086
• LogD (pH = 7.4): 4.1917167
• Log P: 4.1917477
• 摩尔折射率: 72.3776 cm^3
• 极化性: 26.251762 Å^3
• 极化表面积: 38.91 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/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%