3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase编号: 102792
• 分子式: C27H30O5S
• 平均质量: 466.5891
• 单一同位素质量: 466.18139506
• SMILES: CC(C)c1cc(c(C)cc1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)c(c1)C(C)C
• Canonical SMILES: Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C(C)C
• InChI: InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
• InChIKey: PRZSXZWFJHEZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC传统名: thymol blue
• 别名: 麝香草酚兰; Thymol blue solution; 百里香酚磺酞; 百里酚蓝; Thymolsulfonphthalein; THYMOL BLUE; α-hydroxy-α,α-bis(5-hydroxycarvacryl)- o-toluenesulfonic acid γ-sultone; thymolsulfonephthalein; THYMOL BLUE, ACS; Thymol blue solution; Thymol Blue

登记号

• CAS号: 76-61-9
• EC号: 200-973-3
• MDL号: MFCD00005869
• Beilstein号: 368036
• 默克索引号: 149400
• PubChem SID: 162089065; 24859654; 24847181
• PubChem CID: 65565
• Chemspider ID: 59008
• 维基百科标题: Thymol_blue

理论计算性质

• Acid pKa: 9.745266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.6255283
• LogD (pH = 7.4): 7.623605
• Log P: 7.625553
• 摩尔折射率: 132.5808 cm^3
• 极化性: 51.057663 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Insoluble in water
• 外观: Brownish-green crystal powder; S. No.: 879
• 熔点: 221-224 °C (430-435 °F) (decomposes); 221-224 °C (dec.)(lit.); 223°C dec.
• 密度: 1.19 (water = 1)
• 蒸汽压: Zero
• 紫外吸收波长: λmax 376 nm (2nd); λmax 594 nm
• pH值: 1.2-2.8; 8.0-9.6

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: XP2575000
• 德国WGK号: 3
• 安全公开号: 22
• 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: Dye Content ~95%
• 级别: ACS; ACS reagent; indicator; JIS special grade; REAGENT
• 变色范围: 1.2 - 2.8 (corresponds); 1.2 - 2.8, red to yellow; 1.2 - 2.8, red to yellow (acid range); 8.0 - 9.2, yellow to blue; 8.0 - 9.2, yellow to blue (alkaline range); 8.0 - 9.6 (corresponds)
• 溶液透明度: passes test
• Empirical Formula (Hill Notation): C27H30O5S

详细说明

MP Biomedicals - 02103061

Free Acid
Indicator:
pH transition interval:
1.2 (red) to 2.8 (yellow);
8 (yellow) to 9.6 (blue).
Dye Content: ~ 95%

MP Biomedicals - 02152589

Free Acid
ACS Reagent Grade

Sigma Aldrich - 32728

General description
请访问我们的 滴定中心 了解更多信息。

Sigma Aldrich - 114545

包装
5, 25 g in glass bottle

Sigma Aldrich - 40-1002

Suitability
for titration

Sigma Aldrich - 40-2004

Suitability
pH indicator