4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-iododecan-1-ol

• ChemBase编号: 93237
• 分子式: C10H6F15IO
• 平均质量: 554.034558
• 单一同位素质量: 553.92238611
• SMILES: OCC(CC(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)I
• Canonical SMILES: OCC(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C10H6F15IO/c11-4(12,1-3(26)2-27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3,27H,1-2H2
• InChIKey: DQVFKOBJDNVRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-iododecan-1-ol
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-iododecan-1-ol
• 别名: 2-Iodo-1H,1H,2H,3H,3H-perfluorodecan-1-ol 97%

登记号

• CAS号: 16083-64-0
• MDL号: MFCD07366523
• PubChem SID: 162079922
• PubChem CID: 2783374

理论计算性质

• Acid pKa: 14.607741
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.068977
• LogD (pH = 7.4): 6.068977
• Log P: 6.068977
• 摩尔折射率: 63.5431 cm^3
• 极化性: 25.216942 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 68-71°C
• 沸点: 115°C/15mm

安全信息

• 保存注意事项: Irritant