4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile

• ChemBase编号: 94659
• 分子式: C13H6F8N2O
• 平均质量: 358.1867656
• 单一同位素质量: 358.03523858
• SMILES: N#Cc1ccc(cc1C#N)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: N#Cc1cc(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)ccc1C#N
• InChI: InChI=1S/C13H6F8N2O/c14-10(15)12(18,19)13(20,21)11(16,17)6-24-9-2-1-7(4-22)8(3-9)5-23/h1-3,10H,6H2
• InChIKey: REFYBJOBGWSSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile
• IUPAC传统名: 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile
• 别名: 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]phthalonitrile; 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile

登记号

• CAS号: 121068-03-9
• MDL号: MFCD00857608
• PubChem SID: 162081313
• PubChem CID: 44717321

理论计算性质

• Acid pKa: 19.789541
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0960307
• LogD (pH = 7.4): 4.0960307
• Log P: 4.0960307
• 摩尔折射率: 62.5288 cm^3
• 极化性: 22.96 Å^3
• 极化表面积: 56.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.926

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%