pentafluorophenyl 2-(morpholin-4-yl)benzoate

• ChemBase编号: 99451
• 分子式: C17H12F5NO3
• 平均质量: 373.274096
• 单一同位素质量: 373.07373435
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1c(cccc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H12F5NO3/c18-11-12(19)14(21)16(15(22)13(11)20)26-17(24)9-3-1-2-4-10(9)23-5-7-25-8-6-23/h1-4H,5-8H2
• InChIKey: SMSUNMKSTOOWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(morpholin-4-yl)benzoate
• IUPAC传统名: pentafluorophenyl 2-(morpholin-4-yl)benzoate
• 别名: Pentafluorophenyl 2-morpholinobenzoate; Pentafluorophenyl 2-morpholin-4-ylbenzoate 97%; pentafluorophenyl 2-morpholinobenzoate

登记号

• CAS号: 906352-59-8
• MDL号: MFCD09025824
• PubChem SID: 162085716
• PubChem CID: 24229476

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2377343
• LogD (pH = 7.4): 4.2377343
• Log P: 4.2377343
• 摩尔折射率: 82.446 cm^3
• 极化性: 29.82933 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 86.5-88°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 95%