methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

• ChemBase编号: 12012
• 分子式: C5H3F7O2
• 平均质量: 228.0649424
• 单一同位素质量: 228.00212688
• SMILES: COC(=O)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3
• InChIKey: CGMUKBZUGMXXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
• IUPAC传统名: methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
• 别名: Methyl heptafluoroisobutyrate; Methyl tetrafluoro-2-(trifluoromethyl)propionate 97%; methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

登记号

• CAS号: 680-05-7
• MDL号: MFCD00633403
• PubChem SID: 160975319
• PubChem CID: 2775518

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1944988
• LogD (pH = 7.4): 2.1944988
• Log P: 2.1944988
• 摩尔折射率: 28.0331 cm^3
• 极化性: 10.817666 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 76-77°C
• 闪点: none°C
• 密度: 1.49
• 疏水性(logP): 4.111

安全信息

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

产品相关信息

• 纯度: 95%; 97%