{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]phenyl}methanol

• ChemBase编号: 142026
• 分子式: C18H13F17O2
• 平均质量: 584.2674744
• 单一同位素质量: 584.0644094
• SMILES: c1cc(ccc1CO)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCc1ccc(cc1)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C18H13F17O2/c19-11(20,6-1-7-37-10-4-2-9(8-36)3-5-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,36H,1,6-8H2
• InChIKey: PCXONXLXJULKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]phenyl}methanol
• IUPAC传统名: {4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]phenyl}methanol
• 别名: 4-(1H,1H,2H,2H,3H,3H-全氟十一烷氧基)苄醇; 4-[3-(全氟辛基)-1-丙氧基]苄醇; 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-十七氟十一烷氧基)苄醇; 4-(1H,1H,2H,2H,3H,3H-Perfluoroundecyloxy)benzyl alcohol; 4-[3-(Perfluorooctyl)-1-propyloxy]benzyl alcohol; 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyloxy)benzyl alcohol

登记号

• CAS号: 892155-69-0
• MDL号: MFCD04973830
• PubChem SID: 24890383; 162236257
• PubChem CID: 16218827

理论计算性质

• Acid pKa: 15.021566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.256441
• LogD (pH = 7.4): 7.256441
• Log P: 7.256441
• 摩尔折射率: 87.0836 cm^3
• 极化性: 32.506554 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 85-89 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0%
• Empirical Formula (Hill Notation): C18H13F17O2

详细说明

Sigma Aldrich - 97071

包装
1 g in poly bottle
Legal Information
Fluorous Technologies, Inc. 产品。该化合物的使用受美国专利 6,156,896、5,859,247、5,777,121 和 6,673,539 的保护。