2,2,3,3,4,4,5,5,5-nonafluoropentyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 12035
• 分子式: C12H9F9O3S
• 平均质量: 404.2486888
• 单一同位素质量: 404.01286913
• SMILES: c1c(ccc(c1)C)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C12H9F9O3S/c1-7-2-4-8(5-3-7)25(22,23)24-6-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-5H,6H2,1H3
• InChIKey: JOEIRBYDVFVESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 4-methylbenzenesulfonate
• 别名: 1H,1H-Nonafluoropentyl p-toluenesulfonate; 1H,1H-Perfluoropentyltosylate; 1H,1H-Nonafluoropentyl 4-toluenesulphonate 97%

登记号

• CAS号: 883499-79-4
• MDL号: MFCD04038324
• PubChem SID: 160975342
• PubChem CID: 2782396

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.102559
• LogD (pH = 7.4): 5.102559
• Log P: 5.102559
• 摩尔折射率: 65.6581 cm^3
• 极化性: 25.322092 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: >110°C

安全信息

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

产品相关信息

• 纯度: 97%