1-[(heptadecafluorooctyl)oxy]-3-methylbenzene

• ChemBase编号: 100431
• 分子式: C15H7F17O
• 平均质量: 526.1883344
• 单一同位素质量: 526.02254458
• SMILES: FC(C(C(C(C(C(C(C(Oc1cccc(c1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Cc1cccc(c1)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C15H7F17O/c1-6-3-2-4-7(5-6)33-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h2-5H,1H3
• InChIKey: LRDCUNHVBPESFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(heptadecafluorooctyl)oxy]-3-methylbenzene
• IUPAC传统名: 1-[(heptadecafluorooctyl)oxy]-3-methylbenzene
• 别名: 3-(Perfluorooctyloxy)toluene

登记号

• MDL号: MFCD01075269
• PubChem SID: 162086392
• PubChem CID: 2776326

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.336087
• LogD (pH = 7.4): 8.336087
• Log P: 8.336087
• 摩尔折射率: 71.5856 cm^3
• 极化性: 26.692509 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant