pentatriacontafluorooctadecanoic acid

• ChemBase编号: 98806
• 分子式: C18HF35O2
• 平均质量: 914.143452
• 单一同位素质量: 913.94176697
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(F)(C(F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)
• InChIKey: ZTSDOGSKTICNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentatriacontafluorooctadecanoic acid
• IUPAC传统名: pentatriacontafluorooctadecanoic acid
• 别名: 全氟十八酸; Perfluorostearic acid; Perfluorooctadecanoic acid 95%; Perfluorooctadecanoic acid

登记号

• CAS号: 16517-11-6
• EC号: 240-582-5
• MDL号: MFCD00198021
• PubChem SID: 162085171
• PubChem CID: 167547

理论计算性质

• Acid pKa: -5.1978626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 8.589799
• LogD (pH = 7.4): 8.589799
• Log P: 12.1192665
• 摩尔折射率: 88.3419 cm^3
• 极化性: 35.893284 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 162-172°C; 164°C
• 沸点: 235°C/100mm; 235°C/100mm
• 闪点: none°C

安全信息

• 保存注意事项: Corrosive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 97%