2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecan-1-ol

• ChemBase编号: 98807
• 分子式: C18H3F35O
• 平均质量: 900.159932
• 单一同位素质量: 899.96250242
• SMILES: OCC(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)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
• Canonical SMILES: OCC(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/C18H3F35O/c19-2(20,1-54)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/h54H,1H2
• InChIKey: FRVXTIVSYJQTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecan-1-ol
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecan-1-ol
• 别名: 1H,1H-Perfluorooctadecan-1-ol 95%

登记号

• CAS号: 242142-82-1
• MDL号: MFCD00236627
• PubChem SID: 162085172
• PubChem CID: 2776267

理论计算性质

• Acid pKa: 12.621079
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 11.646803
• LogD (pH = 7.4): 11.6468
• Log P: 11.646803
• 摩尔折射率: 88.3994 cm^3
• 极化性: 35.671455 Å^3
• 极化表面积: 20.23 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: 152-156°C
• 沸点: 220°C/60mm

安全信息

• 保存注意事项: Irritant