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

• ChemBase编号: 51383
• 分子式: C12H9F3N2S
• 平均质量: 270.2734696
• 单一同位素质量: 270.04385396
• SMILES: C(c1cnc(Sc2ccc(N)cc2)cc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2S/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2
• InChIKey: FIAOUPJCAYAKHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11132350
• PubChem SID: 162056146
• PubChem CID: 28401585

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.583507
• LogD (pH = 7.4): 3.5876498
• Log P: 3.587703
• 摩尔折射率: 67.5728 cm^3
• 极化性: 24.259995 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: 61 - 63 °C; 61-63°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%