3,5-bis(heptafluoropropyl)-1H-pyrazole

• ChemBase编号: 15250
• 分子式: C9H2F14N2
• 平均质量: 404.1032248
• 单一同位素质量: 403.99944315
• SMILES: c1c(n[nH]c1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(c1n[nH]c(c1)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C9H2F14N2/c10-4(11,6(14,15)8(18,19)20)2-1-3(25-24-2)5(12,13)7(16,17)9(21,22)23/h1H,(H,24,25)
• InChIKey: BRSNCGJMPSXZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis(heptafluoropropyl)-1H-pyrazole
• IUPAC传统名: 3,5-bis(heptafluoropropyl)-1H-pyrazole
• 别名: 3,5-Bis(perfluoropropyl)pyrazole

登记号

• MDL号: MFCD06246012
• PubChem SID: 160978557
• PubChem CID: 2769646

理论计算性质

• Acid pKa: 9.700362
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.14152
• LogD (pH = 7.4): 5.139433
• Log P: 5.141549
• 摩尔折射率: 49.8703 cm^3
• 极化性: 18.169424 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%