1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodododecane

• ChemBase编号: 93614
• 分子式: C12H12F13I
• 平均质量: 530.1073916
• 单一同位素质量: 529.97761524
• SMILES: FC(F)(F)C(F)(F)C(C(C(F)(C(CC(CCCC)I)(F)F)F)(F)F)(F)F
• Canonical SMILES: CCCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6H,2-5H2,1H3
• InChIKey: BEQLOSVHRBTANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodododecane
• IUPAC传统名: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodododecane
• 别名: 2-Iodo-1-(perfluorohexyl)hexane

登记号

• CAS号: 120695-82-1
• MDL号: MFCD01075292
• PubChem SID: 162080299
• PubChem CID: 2782624

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.9048576
• LogD (pH = 7.4): 7.9048576
• Log P: 7.9048576
• 摩尔折射率: 70.9804 cm^3
• 极化性: 27.467716 Å^3
• 极化表面积: 0.0 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

• 沸点: 69°C/11mm

安全信息

• 保存注意事项: Irritant/Light Sensitive