4-chloro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole

• ChemBase编号: 97501
• 分子式: C13H6ClF9N2
• 平均质量: 396.6387688
• 单一同位素质量: 396.00757986
• SMILES: FC(C(C(C(c1n[nH]c(c1Cl)c1ccccc1)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Clc1c([nH]nc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H6ClF9N2/c14-7-8(6-4-2-1-3-5-6)24-25-9(7)10(15,16)11(17,18)12(19,20)13(21,22)23/h1-5H,(H,24,25)
• InChIKey: LDRHDLMYEKTWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• IUPAC传统名: 4-chloro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• 别名: 4-Chloro-3-perfluorobutyl-5-phenyl-1H-pyrazole

登记号

• MDL号: MFCD04039257
• PubChem SID: 162084108
• PubChem CID: 2782476

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 12.255795
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.8143272
• LogD (pH = 7.4): 5.814322
• Log P: 5.8143277
• 摩尔折射率: 69.1696 cm^3
• 极化性: 26.084541 Å^3
• 极化表面积: 28.68 Å^2

分子性质

安全信息

• 保存注意事项: Irritant