5-(trifluoromethyl)pyridine-2-thiol

• ChemBase编号: 8840
• 分子式: C6H4F3NS
• 平均质量: 179.1628696
• 单一同位素质量: 179.00165479
• SMILES: c1(cnc(cc1)S)C(F)(F)F
• Canonical SMILES: Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NS/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
• InChIKey: YFSCXLSUZZXNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)pyridine-2-thiol
• IUPAC传统名: 5-(trifluoromethyl)pyridine-2-thiol
• 别名: 5-(三氟甲基)-2-吡啶硫醇; 5-(三氟甲基)-2-巯基吡啶; 2-Mercapto-5-(trifluoromethyl)pyridine; 5-(Trifluoromethyl)-2(1H)-pyridinethione; 5-(Trifluoromethyl)pyridine-2-thione; 5-Trifluoromethylpyridine-2-thiol; 5-Trifluoromethyl-2-thio-pyridone; 2-Mercapto-5-(trifluoromethyl)pyridine; 5-(Trifluoromethyl)pyridine-2-thiol 95%; 5-(trifluoromethyl)pyridine-2-thiol; 5-(Trifluoromethyl)-2-mercaptopyridine; 5-(Trifluoromethyl)-2-pyridinethiol; 5-(Trifluoromethyl)pyridine-2-thiol

登记号

• CAS号: 76041-72-0
• MDL号: MFCD00128893
• PubChem SID: 160972147; 24881297
• PubChem CID: 2775246

理论计算性质

• Acid pKa: 6.5297446
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2834716
• LogD (pH = 7.4): 1.5024023
• Log P: 2.3210866
• 摩尔折射率: 38.1981 cm^3
• 极化性: 13.734337 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Yellow Crystalline Solid
• 熔点: 154 - 159°C; 154-159 °C(lit.); 159°C
• 疏水性(logP): 2.501

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4F3NS

详细说明

Sigma Aldrich - 590762

包装
1, 5 g in glass bottle

Toronto Research Chemicals - T791865

Reactant used to synthesize anti-tumor agents and HIV protease inhibitors.

参考文献

• Boyer, F., et al.: J. Med. Chem., 43, 843 (2000)
• An, H., et al.: Bioorg. Med. Chem. Lett., 16, 4826 (2000)