1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

• ChemBase编号: 93500
• 分子式: C8H2BrF13
• 平均质量: 424.9847216
• 单一同位素质量: 423.91322892
• SMILES: Br/C=C/C(C(F)(F)C(F)(C(F)(F)F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: Br/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2BrF13/c9-2-1-3(6(14,15)16,7(17,18)19)4(10,11)5(12,13)8(20,21)22/h1-2H
• InChIKey: KVLSPRHWDKLGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• IUPAC传统名: 1-bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• 别名: 1-Bromo-4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

登记号

• MDL号: MFCD09998034
• PubChem SID: 162080185
• PubChem CID: 5702822

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.501551
• LogD (pH = 7.4): 5.501551
• Log P: 5.501551
• 摩尔折射率: 49.0271 cm^3
• 极化性: 18.40486 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

安全信息

• 保存注意事项: Irritant