4-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid

• ChemBase编号: 99296
• 分子式: C6HCl2F9O3
• 平均质量: 362.9619688
• 单一同位素质量: 361.91590323
• SMILES: O(C(C(C(C(=O)O)(F)F)(F)F)(F)F)C(C(Cl)(F)F)(Cl)F
• Canonical SMILES: OC(=O)C(C(C(OC(C(Cl)(F)F)(Cl)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6HCl2F9O3/c7-4(13,14)5(8,15)20-6(16,17)3(11,12)2(9,10)1(18)19/h(H,18,19)
• InChIKey: LXQALNRZYKVNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
• IUPAC传统名: 4-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
• 别名: 4-(1,2-Dichloro-1,2,2-trifluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid; 6,7-Dichloroperfluoro-5-oxaheptanoic acid

登记号

• CAS号: 86556-81-2
• PubChem SID: 162085576
• PubChem CID: 13082384

理论计算性质

• Acid pKa: -0.83189195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8441595
• LogD (pH = 7.4): 0.84348446
• Log P: 4.3729434
• 摩尔折射率: 44.8332 cm^3
• 极化性: 17.317795 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 111°C/28mm
• 闪点: none°C
• 密度: 1.8

安全信息

• 保存注意事项: Corrosive