5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 96948
• 分子式: C9H4F3NO3
• 平均质量: 231.1281696
• 单一同位素质量: 231.01432765
• SMILES: N1c2c(cc(cc2)OC(F)(F)F)C(=O)C1=O
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)16-4-1-2-6-5(3-4)7(14)8(15)13-6/h1-3H,(H,13,14,15)
• InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 5-(trifluoromethoxy)-1H-indole-2,3-dione
• 别名: 5-三氟甲氧靛红; 5-(三氟甲氧基)靛红; 5-(Trifluoromethoxy)isatin; 5-(Trifluoromethoxy)-1H-indole-2,3-dione; 5-(Trifluoromethoxy)indoline-2,3-dione; 2,3-Dihydro-2,3-dioxo-5-(trifluoromethoxy)-1H-indole; 5-(Trifluoromethoxy)isatin 97%; 5-TrifluoroMethoxy-1H-indole-2,3-dione

登记号

• CAS号: 169037-23-4
• MDL号: MFCD00192524
• PubChem SID: 24864336; 162083592
• PubChem CID: 2732752

理论计算性质

• Acid pKa: 9.009728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0325274
• LogD (pH = 7.4): 3.0226479
• Log P: 3.0326552
• 摩尔折射率: 43.5453 cm^3
• 极化性: 16.745903 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 170-172 °C(lit.); 170-172°C; 170-172°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C9H4F3NO3

详细说明

Sigma Aldrich - 390674

包装
1 g in glass bottle
Application
Reactant for preparation of (fluorinated-indolinonylidene)-hydrazine-carbothioamides by condensation with thiosemicarbazides1Reactant for preparation of oxindole derivatives as TAk1 kinase inhibitors2Reactant for preparation of isatin thiosemicarbazones via condensation with thiosemicarbazones as herpes simplex virus (HSV) inhibitors3Reactant for synthesis of ortho disubstituted biphenyls4Reactant for preparation of indolinon-spirothiazolidinones as selective inhibitors of Mycobacterium tuberculosis protein tyrosine phosphatase B5Reactant for synthesis of 3-substituted 2-indolinone RET kinase inhibitors6Reactant for preparation of indolone acetamides as antiseizure agents7