(2E)-4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid

• ChemBase编号: 51872
• 分子式: C6H3F7O3
• 平均质量: 256.0750424
• 单一同位素质量: 255.9970415
• SMILES: C(C(F)(F)F)(OC(F)(F)F)(/C=C/C(=O)O)F
• Canonical SMILES: OC(=O)/C=C/C(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C6H3F7O3/c7-4(5(8,9)10,2-1-3(14)15)16-6(11,12)13/h1-2H,(H,14,15)/b2-1+
• InChIKey: RVHICSLFQMDXOH-OWOJBTEDSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid; 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid
• IUPAC传统名: (2E)-4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid; 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid
• 别名: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid; 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)-pent-2-enoic acid; 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid 97%

登记号

• MDL号: MFCD09998044; MFCD00155978
• PubChem SID: 162056635
• PubChem CID: 5708730

理论计算性质

• Acid pKa: 2.6890433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7205881
• LogD (pH = 7.4): -0.04555214
• Log P: 3.4562306
• 摩尔折射率: 31.3046 cm^3
• 极化性: 12.851856 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%