5-ethynyl-2-(trifluoromethyl)pyridine

• ChemBase编号: 97786
• 分子式: C8H4F3N
• 平均质量: 171.1192696
• 单一同位素质量: 171.02958379
• SMILES: n1c(ccc(c1)C#C)C(F)(F)F
• Canonical SMILES: C#Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N/c1-2-6-3-4-7(12-5-6)8(9,10)11/h1,3-5H
• InChIKey: JNCVSVJEAZBSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethynyl-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-ethynyl-2-(trifluoromethyl)pyridine
• 别名: [6-(Trifluoromethyl)pyridin-3-yl]acetylene; 5-Ethynyl-alpha,alpha,alpha-trifluoro-2-picoline; 5-Ethynyl-2-(trifluoromethyl)pyridine

登记号

• CAS号: 1196155-24-4
• MDL号: MFCD13189725
• PubChem SID: 162084337
• PubChem CID: 57416836

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1701033
• LogD (pH = 7.4): 2.1701074
• Log P: 2.1701076
• 摩尔折射率: 34.6751 cm^3
• 极化性: 13.225213 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

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold

产品相关信息

• 纯度: 98%