2-bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene

• ChemBase编号: 93417
• 分子式: C8H2BrF13
• 平均质量: 424.9847216
• 单一同位素质量: 423.91322892
• SMILES: FC(C(F)(F)C(F)(C(F)(F)C(C(C(=C)Br)(F)F)(F)F)F)(F)F
• Canonical SMILES: BrC(=C)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2BrF13/c1-2(9)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1H2
• InChIKey: KSXRFZHNNOXBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
• IUPAC传统名: 2-bromo-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
• 别名: 1H,1H-2-Bromoperfluorooct-1-ene; 1-Bromo-1-(perfluorohexyl)ethylene

登记号

• CAS号: 51249-64-0
• MDL号: MFCD00153728
• PubChem SID: 162080102
• PubChem CID: 2736359

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.7625556
• LogD (pH = 7.4): 5.7625556
• Log P: 5.7625556
• 摩尔折射率: 47.456 cm^3
• 极化性: 18.400253 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 38°C/15mm

安全信息

• 保存注意事项: Irritant