4-methoxy-3-(2,3,5,6-tetrafluorophenoxymethyl)benzaldehyde

• ChemBase编号: 25867
• 分子式: C15H10F4O3
• 平均质量: 314.2317128
• 单一同位素质量: 314.05660706
• SMILES: c1(c(c(cc(c1F)F)F)F)OCc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1COc1c(F)c(F)cc(c1F)F)C=O
• InChI: InChI=1S/C15H10F4O3/c1-21-12-3-2-8(6-20)4-9(12)7-22-15-13(18)10(16)5-11(17)14(15)19/h2-6H,7H2,1H3
• InChIKey: SOOBMJKCWOLEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-(2,3,5,6-tetrafluorophenoxymethyl)benzaldehyde
• IUPAC传统名: 4-methoxy-3-(2,3,5,6-tetrafluorophenoxymethyl)benzaldehyde
• 别名: 4-Methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]-benzaldehyde

登记号

• MDL号: MFCD02090899
• PubChem SID: 160989174
• PubChem CID: 842714

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6656866
• LogD (pH = 7.4): 3.6656866
• Log P: 3.6656866
• 摩尔折射率: 71.0466 cm^3
• 极化性: 25.8761 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false