2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoic acid

• ChemBase编号: 7777
• 分子式: C11H2F20O2
• 平均质量: 546.100444
• 单一同位素质量: 545.9735437
• SMILES: C(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)
• InChIKey: MMYNPHSPRPZSSN-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-icosafluoroundecanoic acid
• IUPAC传统名: 11-eicosafluoroundecanoic acid
• 别名: 11H-全氟癸酸; 11H-Eicosafluoroundecanoic acid; 11H-Perfluoroundecanoic acid; 11H-Eicosafluoroundecanoic acid; 11H-Perfluoroundecanoic acid 98.5%

登记号

• CAS号: 1765-48-6
• EC号: 217-184-5
• MDL号: MFCD00042431
• PubChem SID: 160971084
• PubChem CID: 67550

理论计算性质

• Acid pKa: -5.197846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1965394
• LogD (pH = 7.4): 3.1965392
• Log P: 6.726007
• 摩尔折射率: 54.7762 cm^3
• 极化性: 22.279541 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 100-101°C; 102-104°C; 102-104°C
• 闪点: >100°C(212°F)

安全信息

• 保存注意事项: Corrosive; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 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): II
• 危险公开号: 22-34
• 安全公开号: 26-36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS05; GHS07
• GHS危险声明: H314-H318-H302
• 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: 95%; 98+%