5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid

• ChemBase编号: 93324
• 分子式: C9H3F13O2
• 平均质量: 390.0981616
• 单一同位素质量: 389.9925462
• SMILES: FC(C(C(C(/C=C/C(=O)O)(C(F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H,(H,23,24)
• InChIKey: VMBSSRTXPFBWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
• IUPAC传统名: 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
• 别名: 4,4-Bis(trifluoromethyl)-2H,3H-heptafluoroheptenoic acid

登记号

• MDL号: MFCD00155805
• PubChem SID: 162080009
• PubChem CID: 5708501

理论计算性质

• Acid pKa: -0.792083
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91706556
• LogD (pH = 7.4): 0.9163257
• Log P: 4.445784
• 摩尔折射率: 48.7231 cm^3
• 极化性: 17.714514 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive