2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl bromide

• ChemBase编号: 95410
• 分子式: C7HBrF12O
• 平均质量: 408.9670784
• 单一同位素质量: 407.90191529
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)Br
• Canonical SMILES: FC(C(C(C(C(C(C(=O)Br)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7HBrF12O/c8-1(21)3(11,12)5(15,16)7(19,20)6(17,18)4(13,14)2(9)10/h2H
• InChIKey: ZPIFFXKJBKLWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl bromide
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl bromide
• 别名: 7H-Perfluoroheptanoyl bromide 97%

登记号

• MDL号: MFCD00155773
• PubChem SID: 162082059
• PubChem CID: 2776130

理论计算性质

• Acid pKa: 19.786774
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.606818
• LogD (pH = 7.4): 4.606818
• Log P: 4.606818
• 摩尔折射率: 42.5616 cm^3
• 极化性: 17.23962 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive