methyl 2-(5-fluoro-2-nitrophenoxy)acetate

• ChemBase编号: 95395
• 分子式: C9H8FNO5
• 平均质量: 229.1619232
• 单一同位素质量: 229.03865058
• SMILES: [N+](=O)(c1ccc(cc1OCC(=O)OC)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1OCC(=O)OC)F
• InChI: InChI=1S/C9H8FNO5/c1-15-9(12)5-16-8-4-6(10)2-3-7(8)11(13)14/h2-4H,5H2,1H3
• InChIKey: ODNCCKAYVNDMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-fluoro-2-nitrophenoxy)acetate
• IUPAC传统名: methyl 2-(5-fluoro-2-nitrophenoxy)acetate
• 别名: methyl 2-(5-fluoro-2-nitrophenoxy)acetate

登记号

• MDL号: MFCD00117826
• PubChem SID: 162082044
• PubChem CID: 2779697

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.522138
• LogD (pH = 7.4): 1.522138
• Log P: 1.522138
• 摩尔折射率: 50.916 cm^3
• 极化性: 19.118204 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true