3,3-bis(4-hydroxy-3-methylphenyl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 171753
• 分子式: C22H19NO3
• 平均质量: 345.39116
• 单一同位素质量: 345.13649347
• SMILES: c1ccc2c(c1)NC(=O)C2(c1cc(c(cc1)O)C)c1cc(c(cc1)O)C
• Canonical SMILES: Cc1cc(ccc1O)C1(C(=O)Nc2c1cccc2)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26)
• InChIKey: ZEKCYPANSOJWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(4-hydroxy-3-methylphenyl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: isatin biscresol
• 别名: 1,3-Dihydro-3,3-bis(4-hydroxy-3-methylphenyl)-2H-indol-2-one; Isatin Bis-cresol; 3,3-bis(4-hydroxy-3-methylphenyl)indolin-2-one

登记号

• CAS号: 47465-97-4; 256-318-7
• PubChem SID: 164227663
• PubChem CID: 162076

理论计算性质

• Acid pKa: 9.539906
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.8583317
• LogD (pH = 7.4): 4.855247
• Log P: 4.858371
• 摩尔折射率: 103.7727 cm^3
• 极化性: 38.394238 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I777500

It is useful as a material for polycarbonates.