sodium 2-[(4-hydroxy-3-methylphenyl)[(1Z)-3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

• ChemBase编号: 103134
• 分子式: C21H17NaO5S
• 平均质量: 404.41145
• 单一同位素质量: 404.06943893
• SMILES: [Na+].Cc1c(O)ccc(c1)/C(=C/1\C=CC(=O)C(=C1)C)/c1c(cccc1)S(=O)(=O)[O-]
• Canonical SMILES: CC1=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2ccc(c(c2)C)O)/C=CC1=O.[Na+]
• InChI: InChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1
• InChIKey: GBXGEGUVARLBPB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-[(4-hydroxy-3-methylphenyl)[(1Z)-3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate; sodium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC传统名: sodium 2-[(4-hydroxy-3-methylphenyl)[(1Z)-3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate; potassium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• 别名: 甲酚红钠盐; o-Cresolsulfonephthalein sodium salt; Cresol Red sodium salt; o-Cresolsulfonphthalein; CRESOL RED SODIUM SALT

登记号

• CAS号: 62625-29-0
• EC号: 263-654-8
• MDL号: MFCD00001618
• PubChem SID: 162091270
• PubChem CID: 6163909

理论计算性质

• Acid pKa: -1.7490373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8693995
• LogD (pH = 7.4): 1.863721
• Log P: 4.2458653
• 摩尔折射率: 114.9613 cm^3
• 极化性: 40.19123 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
• 熔点: ca 250°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• TSCA收录: 是

产品相关信息

• 纯度: 0.04% w/v aq. soln.; Dye Content ~95%

详细说明

MP Biomedicals - 02150725

Sodium Salt
Water soluble
Dye Content: ~ 95%
Indicator:
pH 0.2 (orange)-pH 1.8 (yellow)
pH 7.1 (yellow)-pH 8.8 (red)