2-ethynyl-3-fluoro-5-methylpyridine

• ChemBase编号: 97790
• 分子式: C8H6FN
• 平均质量: 135.1383432
• 单一同位素质量: 135.04842742
• SMILES: n1c(c(cc(c1)C)F)C#C
• Canonical SMILES: C#Cc1ncc(cc1F)C
• InChI: InChI=1S/C8H6FN/c1-3-8-7(9)4-6(2)5-10-8/h1,4-5H,2H3
• InChIKey: RRWWIECDYMJKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethynyl-3-fluoro-5-methylpyridine
• IUPAC传统名: 2-ethynyl-3-fluoro-5-methylpyridine
• 别名: 6-Ethynyl-5-fluoro-3-picoline; (3-Fluoro-5-methylpyridin-2-yl)acetylene; 2-Ethynyl-3-fluoro-5-methylpyridine

登记号

• MDL号: MFCD21648441
• PubChem SID: 162084339
• PubChem CID: 71299624

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9482262
• LogD (pH = 7.4): 1.9483804
• Log P: 1.9483824
• 摩尔折射率: 33.959 cm^3
• 极化性: 13.441534 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