sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate

• ChemBase编号: 102969
• 分子式: C12H6Cl2NNaO2
• 平均质量: 290.07731
• 单一同位素质量: 288.96732808
• SMILES: [Na+].[O-]c1ccc(cc1)/N=C\1/C=C(Cl)C(=O)C(=C1)Cl
• Canonical SMILES: ClC1=C/C(=N/c2ccc(cc2)[O-])/C=C(C1=O)Cl.[Na+]
• InChI: InChI=1S/C12H7Cl2NO2.Na/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;/h1-6,16H;/q;+1/p-1
• InChIKey: CVSUAFOWIXUYQA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate
• IUPAC传统名: potassium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzenolate; sodium 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzenolate
• 别名: Tillman's reagent; 2,6-Dichlorobenzenone-indophenol sodium salt; 2,6-Dichlorophenolindophenol sodium salt; 2,6-Dichloro-N-(4-hydroxyphenyl)-1,4-benzoquinoneimine sodium salt; 2,6-DICHLOROINDOPHENOL SODIUM SALT; 2,6-DICHLOROPHENOLINDOPHENOL SODIUM SALT

登记号

• CAS号: 620-45-1
• EC号: 210-640-4
• MDL号: MFCD00150014
• PubChem SID: 162089606
• PubChem CID: 23697355

理论计算性质

• Acid pKa: 8.84629
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6600153
• LogD (pH = 7.4): 3.6450357
• Log P: 3.6602118
• 摩尔折射率: 81.8882 cm^3
• 极化性: 25.029552 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• RTECS编号: GU5495000

产品相关信息

• 纯度: 95+%

详细说明

MP Biomedicals - 02150118

Crystalline
Indicator grade