1,3-bis(pentafluorophenyl)urea

• ChemBase编号: 97109
• 分子式: C13H2F10N2O
• 平均质量: 392.151812
• 单一同位素质量: 392.00074489
• SMILES: N(c1c(c(c(c(c1F)F)F)F)F)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(Nc1c(F)c(F)c(c(c1F)F)F)Nc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)
• InChIKey: JXOIMJFRROBTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(pentafluorophenyl)urea
• IUPAC传统名: 1,3-bis(pentafluorophenyl)urea
• 别名: N,N'-Bis(pentafluorophenyl)urea; 1,3-Bis(pentafluorophenyl)urea 98%

登记号

• CAS号: 21132-30-9
• MDL号: MFCD00015445
• PubChem SID: 162083730
• PubChem CID: 88795

理论计算性质

• Acid pKa: 9.088755
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.545568
• LogD (pH = 7.4): 4.537314
• Log P: 4.5456743
• 摩尔折射率: 68.2168 cm^3
• 极化性: 22.858282 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 269-270°C

安全信息

• 保存注意事项: Irritant