methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase编号: 97502
• 分子式: C8H3ClF12O2
• 平均质量: 394.5420584
• 单一同位素质量: 393.96299566
• SMILES: FC(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl
• Canonical SMILES: COC(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3ClF12O2/c1-23-2(22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(9,20)21/h1H3
• InChIKey: LFJYRZDDNDXLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC传统名: methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• 别名: Methyl 7-chloroperfluoroheptanoate

登记号

• MDL号: MFCD00153750
• PubChem SID: 162084109
• PubChem CID: 2782477

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.764777
• LogD (pH = 7.4): 4.764777
• Log P: 4.764777
• 摩尔折射率: 46.5978 cm^3
• 极化性: 18.340979 Å^3
• 极化表面积: 26.3 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: Irritant