potassium 2,6-dibromo-4-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)[2-(ethoxycarbonyl)phenyl]methyl]benzen-1-olate

• ChemBase编号: 132976
• 分子式: C22H13Br4KO4
• 平均质量: 700.05052
• 单一同位素质量: 695.71843858
• SMILES: CCOC(=O)c1ccccc1/C(=C/1\C=C(C(=O)C(=C1)Br)Br)/c1cc(c(c(c1)Br)[O-])Br.[K+]
• Canonical SMILES: CCOC(=O)c1ccccc1/C(=C/1\C=C(Br)C(=O)C(=C1)Br)/c1cc(Br)c(c(c1)Br)[O-].[K+]
• InChI: InChI=1S/C22H14Br4O4.K/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12;/h3-10,27H,2H2,1H3;/q;+1/p-1
• InChIKey: WCIQBKUTYDIBJC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2,6-dibromo-4-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)[2-(ethoxycarbonyl)phenyl]methyl]benzen-1-olate
• IUPAC传统名: potassium 2,6-dibromo-4-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)[2-(ethoxycarbonyl)phenyl]methyl]benzenolate
• 别名: 四溴酚酞乙酯钾盐; 3′,3′′,5′,5′′-四溴酚酞乙酯 钾盐; Tetrabromophenolphthalein ethyl ester potassium salt; 3′,3′′,5′,5′′-Tetrabromophenolphthalein ethyl ester potassium salt

登记号

• CAS号: 62637-91-6
• EC号: 263-661-6
• MDL号: MFCD00011662
• Beilstein号: 3848263
• PubChem SID: 162227253; 24847193
• PubChem CID: 23689366

理论计算性质

• Acid pKa: 6.1935096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.0816946
• LogD (pH = 7.4): 5.980298
• Log P: 7.1610975
• 摩尔折射率: 153.8506 cm^3
• 极化性: 49.62242 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 210 °C (dec.)(lit.); ca 273°C dec.
• 紫外吸收波长: λmax 386 nm (2nd); λmax 593 nm

安全信息

• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ~90%
• 级别: indicator grade
• pH范围: 3.0 - 5.0, yellow to blue
• 变色范围: 3.0 - 3.5, yellow to light green; 4.2 - 4.9, blue-green to blue-violet
• Empirical Formula (Hill Notation): C22H13Br4KO4

详细说明

Sigma Aldrich - 114774

包装
1, 5 g in glass bottle

参考文献

• Acid-base indicator: pH 3.0-4.2.
• Reagent for detection of proteins.
• Indicator for ion-pair extraction titration.