3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yne

• ChemBase编号: 12067
• 分子式: C8HF13
• 平均质量: 344.0727816
• 单一同位素质量: 343.98706689
• SMILES: FC(C(C(C(C(C(C#C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C#CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8HF13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H
• InChIKey: QRRGZVPIVBHZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yne
• IUPAC传统名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yne
• 别名: 1H-Perfluorooct-1-yne; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-1-yne

登记号

• CAS号: 55756-24-6
• MDL号: MFCD00042347
• PubChem SID: 160975374
• PubChem CID: 2776337

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.857918
• LogD (pH = 7.4): 4.857918
• Log P: 4.857918
• 摩尔折射率: 38.3393 cm^3
• 极化性: 14.475579 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: true

分子性质

理化性质

• 沸点: 95°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%