5-bromo-1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene

• ChemBase编号: 94762
• 分子式: C9H3BrClF7O
• 平均质量: 375.4653424
• 单一同位素质量: 373.89440194
• SMILES: Brc1cc(c(c(c1)Cl)OC(C(C(F)(F)F)F)(F)F)F
• Canonical SMILES: Brc1cc(F)c(c(c1)Cl)OC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9H3BrClF7O/c10-3-1-4(11)6(5(12)2-3)19-9(17,18)7(13)8(14,15)16/h1-2,7H
• InChIKey: PUFFLGSHGUPXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• IUPAC传统名: 5-bromo-1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
• 别名: (4-Bromo-2-chloro-6-fluorophenyl)-1,1,2,3,3,3-hexafluoropropyl ether 98%

登记号

• MDL号: MFCD01861123
• PubChem SID: 162081416
• PubChem CID: 44717338

理论计算性质

• Acid pKa: 14.949895
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.395066
• LogD (pH = 7.4): 5.3950653
• Log P: 5.395066
• 摩尔折射率: 55.4508 cm^3
• 极化性: 21.08941 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant