3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]propan-1-ol

• ChemBase编号: 12101
• 分子式: C13H11F17OS
• 平均质量: 538.2636944
• 单一同位素质量: 538.02591571
• SMILES: C(CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OCCCSCCC(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/C13H11F17OS/c14-6(15,2-5-32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,1-5H2
• InChIKey: MQUNHCVXSGLKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]propan-1-ol
• IUPAC传统名: 3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]propan-1-ol
• 别名: 6-(Perfluorooctyl)-4-thiahexan-1-ol

登记号

• CAS号: 36880-07-6
• MDL号: MFCD03094158
• PubChem SID: 160975408
• PubChem CID: 169828

理论计算性质

• Acid pKa: 15.947294
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.5157795
• LogD (pH = 7.4): 6.5157795
• Log P: 6.5157795
• 摩尔折射率: 72.7257 cm^3
• 极化性: 27.63588 Å^3
• 极化表面积: 20.23 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: 70-70.5°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%