8-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase编号: 22169
• 分子式: C14H15F3N2O4
• 平均质量: 332.2751096
• 单一同位素质量: 332.09839163
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC2(CC1)OCCO2)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCC2(CC1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4/c15-14(16,17)10-1-2-11(12(9-10)19(20)21)18-5-3-13(4-6-18)22-7-8-23-13/h1-2,9H,3-8H2
• InChIKey: HRGPJHCEEHVJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
• 别名: 8-[2-Nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane; 8-[(2-Nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro-[4,5]-decane

登记号

• MDL号: MFCD09038315
• PubChem SID: 160985476
• PubChem CID: 26597747

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.562909
• LogD (pH = 7.4): 3.5629127
• Log P: 3.5629127
• 摩尔折射率: 75.6828 cm^3
• 极化性: 27.533962 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 79-81°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false