pentafluorophenyl 4-(oxan-4-yloxy)benzoate

• ChemBase编号: 100256
• 分子式: C18H13F5O4
• 平均质量: 388.285436
• 单一同位素质量: 388.0734
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1ccc(cc1)OC1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCOCC1)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)9-1-3-10(4-2-9)26-11-5-7-25-8-6-11/h1-4,11H,5-8H2
• InChIKey: BDWCEFHYQPZQRO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 930110-97-7
• MDL号: MFCD09702368
• PubChem SID: 162086287
• PubChem CID: 24229528

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: 31.214252 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

理化性质

• 熔点: 111-114°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%