1-methyl-2-[3-(trifluoromethyl)phenoxy]-1H-indole-3-carbaldehyde

• ChemBase编号: 41083
• 分子式: C17H12F3NO2
• 平均质量: 319.2778896
• 单一同位素质量: 319.08201329
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1c(Oc2cccc(c2)C(F)(F)F)n(c2c1cccc2)C
• InChI: InChI=1S/C17H12F3NO2/c1-21-15-8-3-2-7-13(15)14(10-22)16(21)23-12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3
• InChIKey: FZLAHHBDMCATQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(trifluoromethyl)phenoxy]-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-methyl-2-[3-(trifluoromethyl)phenoxy]indole-3-carbaldehyde
• 别名: 1-Methyl-2-[3-(trifluoromethyl)phenoxy]-1H-indole-3-carboxaldehyde; 1-Methyl-2-[3-(trifluoromethyl)phenoxy]-1H-indole-3-carbaldehyde

登记号

• MDL号: MFCD01315829
• PubChem SID: 162045846
• PubChem CID: 2783023

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.475613
• LogD (pH = 7.4): 4.475613
• Log P: 4.475613
• 摩尔折射率: 80.093 cm^3
• 极化性: 30.49286 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151 - 153 °C; 151-153°C

安全信息

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

产品相关信息

• 纯度: >95%