8-chloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane

• ChemBase编号: 94534
• 分子式: C8H3ClF13I
• 平均质量: 508.4461316
• 单一同位素质量: 507.87604264
• SMILES: IC(Cl)CC(F)(F)C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: ClC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C8H3ClF13I/c9-2(23)1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h2H,1H2
• InChIKey: BOSZYGJIYJRLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane
• IUPAC传统名: 8-chloro-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane
• 别名: 1-Chloro-1-iodo-2-(perfluorohexyl)ethane 97%

登记号

• MDL号: MFCD00077484
• PubChem SID: 162081188
• PubChem CID: 2736616

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.9938245
• LogD (pH = 7.4): 6.9938245
• Log P: 6.9938245
• 摩尔折射率: 57.0591 cm^3
• 极化性: 22.887213 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 84°C/28mm

安全信息

• 保存注意事项: Irritant