1,1,1,2,2,3,3,5,5,5-decafluoro-4-iodo-4-(trifluoromethyl)pentane

• ChemBase编号: 94661
• 分子式: C6F13I
• 平均质量: 445.9479116
• 单一同位素质量: 445.88371486
• SMILES: FC(C(F)(F)C(C(C(F)(F)F)(I)C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(C(F)(F)F)I)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6F13I/c7-2(8,3(9,10)6(17,18)19)1(20,4(11,12)13)5(14,15)16
• InChIKey: PCOHEQOCJXXENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2,3,3,5,5,5-decafluoro-4-iodo-4-(trifluoromethyl)pentane
• IUPAC传统名: 1,1,1,2,2,3,3,5,5,5-decafluoro-4-iodo-4-(trifluoromethyl)pentane
• 别名: Decafluoro-2-(trifluoromethyl)-2-iodopentane 97%

登记号

• CAS号: 102780-88-1
• MDL号: MFCD00082619
• PubChem SID: 162081315
• PubChem CID: 2736750

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.494342
• LogD (pH = 7.4): 5.494342
• Log P: 5.494342
• 摩尔折射率: 44.889 cm^3
• 极化性: 17.771477 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 115°C

安全信息

• 保存注意事项: Irritant