methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate

• ChemBase编号: 99278
• 分子式: C5H3BrF6O2
• 平均质量: 288.9705392
• 单一同位素质量: 287.92206066
• SMILES: O(C(=O)C(F)(C(F)(C(Br)(F)F)F)F)C
• Canonical SMILES: COC(=O)C(C(C(Br)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3BrF6O2/c1-14-2(13)3(7,8)4(9,10)5(6,11)12/h1H3
• InChIKey: ZINPNCTWKSHAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate
• IUPAC传统名: methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate
• 别名: Methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate; Methyl 4-bromo-2,2,3,3,4,4-hexafluorobutyrate; Methyl perfluoro-4-bromobutanoate

登记号

• CAS号: 128160-31-6
• MDL号: MFCD09763602
• PubChem SID: 162085560
• PubChem CID: 45075721

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.813222
• LogD (pH = 7.4): 2.813222
• Log P: 2.813222
• 摩尔折射率: 35.4023 cm^3
• 极化性: 13.967642 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

• 闪点: >110°C

安全信息

• 保存注意事项: Corrosive/Irritant/Light Sensitive