2,3,5,6-tetrafluoro-4-(pentafluorophenyl)aniline

• ChemBase编号: 10597
• 分子式: C12H2F9N
• 平均质量: 331.1366088
• 单一同位素质量: 331.00435305
• SMILES: c1(c(c(c(c(c1F)c1c(c(c(c(c1F)F)N)F)F)F)F)F)F
• Canonical SMILES: Fc1c(N)c(F)c(c(c1F)c1c(F)c(F)c(c(c1F)F)F)F
• InChI: InChI=1S/C12H2F9N/c13-3-1(4(14)8(18)9(19)7(3)17)2-5(15)10(20)12(22)11(21)6(2)16/h22H2
• InChIKey: DVKUPHGYOMHVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetrafluoro-4-(pentafluorophenyl)aniline
• IUPAC传统名: 2,3,5,6-tetrafluoro-4-(pentafluorophenyl)aniline
• 别名: 4-Aminononafluorobiphenyl 96%; 4-Aminononafluorobiphenyl

登记号

• CAS号: 969-25-5
• MDL号: MFCD00671483
• PubChem SID: 160973904
• PubChem CID: 630342

理论计算性质

• LogD (pH = 7.4): 4.0758605
• Log P: 4.075863
• 摩尔折射率: 57.8422 cm^3
• 极化性: 20.770689 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 12.7012205
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.0758624

分子性质

理化性质

• 熔点: 145-146°C; 146°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%