2-ethynyl-5-fluoro-3-methylpyridine

• ChemBase编号: 97789
• 分子式: C8H6FN
• 平均质量: 135.1383432
• 单一同位素质量: 135.04842742
• SMILES: n1c(c(cc(c1)F)C)C#C
• Canonical SMILES: C#Cc1ncc(cc1C)F
• InChI: InChI=1S/C8H6FN/c1-3-8-6(2)4-7(9)5-10-8/h1,4-5H,2H3
• InChIKey: OPMDYOPIDONVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethynyl-5-fluoro-3-methylpyridine
• IUPAC传统名: 2-ethynyl-5-fluoro-3-methylpyridine
• 别名: (5-Fluoro-3-methylpyridin-2-yl)acetylene; 2-Ethynyl-5-fluoro-3-picoline; 2-Ethynyl-5-fluoro-3-methylpyridine

登记号

• PubChem SID: 162105030
• PubChem CID: 71300092

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9483435
• LogD (pH = 7.4): 1.9483819
• Log P: 1.9483824
• 摩尔折射率: 33.959 cm^3
• 极化性: 13.44119 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 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/Keep Cold/Store under Argon