pentafluorophenyl 2-(oxan-4-yloxy)benzoate

• ChemBase编号: 97367
• 分子式: C18H13F5O4
• 平均质量: 388.285436
• 单一同位素质量: 388.0734
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1c(cccc1)OC1CCOCC1)F)F
• Canonical SMILES: O=C(c1ccccc1OC1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H13F5O4/c19-12-13(20)15(22)17(16(23)14(12)21)27-18(24)10-3-1-2-4-11(10)26-9-5-7-25-8-6-9/h1-4,9H,5-8H2
• InChIKey: WYPMTMHPUSJKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(oxan-4-yloxy)benzoate
• IUPAC传统名: pentafluorophenyl 2-(oxan-4-yloxy)benzoate
• 别名: pentafluorophenyl 2-(tetrahydro-2H-pyran-4-yloxy)benzoate; Pentafluorophenyl 2-(tetrahydro-2H-pyran-4-yloxy)benzoate 97%

登记号

• CAS号: 926921-58-6
• MDL号: MFCD09702365
• PubChem SID: 162083977
• PubChem CID: 24229517

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1517057
• LogD (pH = 7.4): 4.1517057
• Log P: 4.1517057
• 摩尔折射率: 83.8816 cm^3
• 极化性: 31.216663 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%