sodium 2-[(4-hydroxy-2-methylphenyl)[(1Z)-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

• ChemBase编号: 148948
• 分子式: C21H17NaO5S
• 平均质量: 404.41145
• 单一同位素质量: 404.06943893
• SMILES: Cc1cc(ccc1/C(=C/1\C=CC(=O)C=C1C)/c1ccccc1S(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: O=C1C=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2ccc(cc2C)O)/C(=C1)C.[Na+]
• InChI: InChI=1S/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1
• InChIKey: BYQJYOOKENJSNK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-[(4-hydroxy-2-methylphenyl)[(1Z)-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate; sodium 2-[(4-hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC传统名: sodium 2-[(4-hydroxy-2-methylphenyl)[(1Z)-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate; sodium 2-[(4-hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• 别名: 间甲酚紫钠盐; m-Cresol Purple, water soluble; m-Cresolsulfonephthalein sodium salt; m-Cresolsulfonphthalein sodium salt; m-Cresol Purple sodium salt

登记号

• CAS号: 62625-31-4
• EC号: 263-656-9
• MDL号: MFCD00005871; MFCD00010177
• PubChem SID: 24852706; 162243118
• PubChem CID: 23719920

理论计算性质

• Acid pKa: -1.7519808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7171539
• LogD (pH = 7.4): 1.7071334
• Log P: 4.093676
• 摩尔折射率: 114.8862 cm^3
• 极化性: 40.190678 Å^3
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Liquid
• 紫外吸收波长: λmax 579 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: 0.04% w/v aq. soln.
• 主要成分: Dye content, 90%
• Empirical Formula (Hill Notation): C21H17NaO5S

详细说明

Sigma Aldrich - 211761

包装
1, 5, 10 g in glass bottle