pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate

• ChemBase编号: 97364
• 分子式: C18H11F8NO3
• 平均质量: 441.2720656
• 单一同位素质量: 441.06111898
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cc(ccc1N1CCOCC1)C(F)(F)F)F)F)F
• Canonical SMILES: O=C(c1cc(ccc1N1CCOCC1)C(F)(F)F)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H11F8NO3/c19-11-12(20)14(22)16(15(23)13(11)21)30-17(28)9-7-8(18(24,25)26)1-2-10(9)27-3-5-29-6-4-27/h1-2,7H,3-6H2
• InChIKey: NRNRYELFJREPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate
• IUPAC传统名: pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate
• 别名: pentafluorophenyl 2-morpholino-5-(trifluoromethyl)benzoate; 4-(Morpholin-4-yl)-3-[(pentafluorophenoxy)carbonyl]benzotrifluoride; Pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate; Perfluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate 97+%

登记号

• CAS号: 898289-52-6
• MDL号: MFCD09025890
• PubChem SID: 162083974
• PubChem CID: 24229574

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.115583
• LogD (pH = 7.4): 5.115583
• Log P: 5.115583
• 摩尔折射率: 88.4197 cm^3
• 极化性: 31.426752 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 91-93°C

安全信息

• 保存注意事项: Toxic/Harmful/Irritant

产品相关信息

• 纯度: 97%