5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carbaldehyde

• ChemBase编号: 25875
• 分子式: C13H9F3O3
• 平均质量: 270.2039696
• 单一同位素质量: 270.05037881
• SMILES: C(c1cc(OCc2oc(cc2)C=O)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O3/c14-13(15,16)9-2-1-3-10(6-9)18-8-12-5-4-11(7-17)19-12/h1-7H,8H2
• InChIKey: GMYVPUMUYINXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carbaldehyde
• IUPAC传统名: 5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carbaldehyde
• 别名: 5-{[3-(Trifluoromethyl)phenoxy]methyl}-2-furaldehyde

登记号

• MDL号: MFCD02253743
• PubChem SID: 160989182
• PubChem CID: 3603021

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1106462
• LogD (pH = 7.4): 3.1106462
• Log P: 3.1106462
• 摩尔折射率: 61.9599 cm^3
• 极化性: 22.4443 Å^3
• 极化表面积: 39.44 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