3,5-dibromo-6-chloro-2,2,3,4,4,5,6,6-octafluorohexanenitrile

• ChemBase编号: 98583
• 分子式: C6Br2ClF8N
• 平均质量: 433.3191256
• 单一同位素质量: 430.79582645
• SMILES: ClC(C(F)(C(F)(F)C(C(C#N)(F)F)(Br)F)Br)(F)F
• Canonical SMILES: N#CC(C(C(C(C(Cl)(F)F)(Br)F)(F)F)(Br)F)(F)F
• InChI: InChI=1S/C6Br2ClF8N/c7-3(12,2(10,11)1-18)5(14,15)4(8,13)6(9,16)17
• InChIKey: LEALPJJULCBRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dibromo-6-chloro-2,2,3,4,4,5,6,6-octafluorohexanenitrile
• IUPAC传统名: 3,5-dibromo-6-chloro-2,2,3,4,4,5,6,6-octafluorohexanenitrile
• 别名: 5-Chloro-2,4-dibromooctafluoropentanonitrile 97%

登记号

• MDL号: MFCD08461581
• PubChem SID: 162084986
• PubChem CID: 2773503

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.7361193
• LogD (pH = 7.4): 4.7361193
• Log P: 4.7361193
• 摩尔折射率: 51.6102 cm^3
• 极化性: 20.024485 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: none°C

安全信息

• 保存注意事项: Irritant