3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase编号: 104153
• 分子式: C23H20Br2O5S
• 平均质量: 568.2749
• 单一同位素质量: 565.93981874
• SMILES: Cc1cc(c(C)c(Br)c1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)c(Br)c(O)c(C)c1
• Canonical SMILES: Cc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1C)Br)O
• InChI: InChI=1S/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3
• InChIKey: MRDOFVRMTNWMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione; 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC传统名: 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-2,1λ^6-benzoxathiole-1,1-dione; 3,3-bis(3-bromo-4-hydroxy-2,5-dimethylphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione
• 别名: 3′,3″-Dibromo-p-xylenolsulfonphthalein; Bromoxylenol Blue; 3,3-Dibromo-m-xylenol Sulfonephthaleun; BROMOXYLENOL BLUE

登记号

• CAS号: 40070-59-5
• EC号: 254-780-4
• MDL号: MFCD00005873
• Beilstein号: 369060
• PubChem SID: 24852334; 162091416
• PubChem CID: 417069

理论计算性质

• Acid pKa: 8.279173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.6991653
• LogD (pH = 7.4): 7.644693
• Log P: 7.6998825
• 摩尔折射率: 129.5272 cm^3
• 极化性: 49.403152 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: 218 °C (dec.)(lit.); 218°C
• 紫外吸收波长: λmax 417 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 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: indicator; indicator grade
• 主要成分: Dye content, 95%
• pH范围: 6.0 - 7.6, yellow to blue
• Empirical Formula (Hill Notation): C23H20Br2O5S

详细说明

MP Biomedicals - 02154902

Dye content: ~ 95% Suitable for use as a pH indicator. pH range: 6.0 (yellow)-7.6 (blue).

Sigma Aldrich - 205478

包装
1, 10 g in glass bottle