3,3-bis(4-hydroxy-3-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase编号: 109636
• 分子式: C21H18O5S
• 平均质量: 382.42962
• 单一同位素质量: 382.08749468
• SMILES: Cc1cc(ccc1O)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)c(C)c1
• Canonical SMILES: Cc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)C)O
• InChI: InChI=1S/C21H18O5S/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)26-21/h3-12,22-23H,1-2H3
• InChIKey: OBRMNDMBJQTZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(4-hydroxy-3-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis(4-hydroxy-3-methylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC传统名: cresol red
• 别名: 邻甲酚磺酰酞; 甲酚红; o-Cresolsulfonephthalein; o-CRESOL RED; Cresol Red; o-Cresolsulfonphthalein; Cresol red

登记号

• CAS号: 1733-12-6
• EC号: 217-064-2
• MDL号: MFCD00005878
• Beilstein号: 343399
• 默克索引号: 142578
• PubChem SID: 162096271; 24859594; 24847173
• PubChem CID: 73013
• Chemspider ID: 65818
• 维基百科标题: Cresol_Red

理论计算性质

• Acid pKa: 9.5177355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1354933
• LogD (pH = 7.4): 5.1322474
• Log P: 5.135535
• 摩尔折射率: 104.1992 cm^3
• 极化性: 40.173042 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: > 300°C
• 紫外吸收波长: λmax 367 nm (2nd); λmax 570 nm

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥83%
• 级别: indicator; indicator grade; JIS special grade
• 主要成分: Dye content, 95%
• 干燥失重: ≤5% loss on drying
• pH范围: 7.2 - 8.8, yellow to red
• 变色范围: 0.5 - 2.5 (corresponds); 6.5 - 8.5 (corresponds)
• 适用pH范围: 1.8 - 2.0, orange to yellow (acid); 7.0 - 8.8, yellow to violet (alkaline)
• Empirical Formula (Hill Notation): C21H18O5S

详细说明

MP Biomedicals - 05211963

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 32653

General description
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 114472

包装
5, 25 g in glass bottle
Application
Cresol Red is used as a tracking dye in DNA, RNA (agarose) and protein (polyacrylamide) electrophoresis. In agarose, Cresol Red runs with an apparent molecular size of approx. 125 bp DNA. Cresol Red does not inhibit Taq polymerase. Recently Cresol Red has been used as a pH sensitive indicator dye in nanoengineered optical urea biosensors films and hetero-core structured fiber optic pH sensor.

参考文献

• Acid-base indicator: pH 0.2 - 1.8; 7.0 - 8.8.