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

• ChemBase编号: 102321
• 分子式: C27H28Br2O5S
• 平均质量: 624.38122
• 单一同位素质量: 622.002419
• SMILES: CC(C)c1cc(c(C)c(Br)c1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)c(Br)c(O)c(c1)C(C)C
• Canonical SMILES: Brc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)Br)O)C(C)C
• InChI: InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
• InChIKey: NUHCTOLBWMJMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC传统名: bromothymol blue
• 别名: 溴百里酚蓝 溶液; 溴百里酚蓝; 3′,3″-二溴百里酚磺酞; 溴百里酚蓝磺酸内酯; 3',3''-Dibromothymolsulfone-phthalein; BROMOTHYMOL BLUE SULFONE FORM; BROMOTHYMOL BLUE; Bromthymol Blue; Bromothymol Blue solution; Bromothymol Blue; 3′,3″-Dibromothymolsulfonphthalein; Bromothymol Blue sultone form

登记号

• CAS号: 76-59-5
• EC号: 200-971-2
• MDL号: MFCD00005872
• Beilstein号: 373934
• 默克索引号: 141445
• PubChem SID: 24859644; 24847171; 162088066; 24859722
• PubChem CID: 6450
• Chemspider ID: 6208
• 美国药典/FDA物质标识码: VGU4LM0H96
• 维基百科标题: Bromothymol_blue

理论计算性质

• Acid pKa: 8.40675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 9.162523
• LogD (pH = 7.4): 9.121589
• Log P: 9.163058
• 摩尔折射率: 147.8264 cm^3
• 极化性: 56.672688 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

• 熔点: 200 - 202°C; 200-202 °C(lit.); 200-202°C; 202°C
• 闪点: 100.4 °F; 38 °C
• 密度: 1.25 g/cm^3
• 紫外吸收波长: λmax 420 nm
• pKa: 7.10
• pH值: 6.0-7.6

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: SJ7450000
• 德国WGK号: 2; 3
• 危险公开号: 10
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: acid-base indicator; ACS; ACS reagent; ACS reagent, reag. Ph. Eur.; indicator; JIS special grade
• 主要成分: Dye content, 95%
• 适用性: complies for change range; complies for clarity of solution; complies for curve course (UV); complies for suitability as indicator; complies for test of sensitivity
• 变色范围: 5.8 - 7.4; 6.0 - 7.6, yellow to blue (passes test)
• Empirical Formula (Hill Notation): C27H28Br2O5S

详细说明

MP Biomedicals - 02101130

Free Acid
ACS Grade

MP Biomedicals - 05210770

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 32714

General description
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 32822

General description
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 114413

包装
5, 25 g in glass bottle
Application
Bromothymol Blue (BTB) is a pH indicator (pKa approx. 7.1) that is used as a biological slide vital stain to define cell walls or nuclei under the microscope. BTB is also a component of several bacterial growth and detection substrates such as cystine lactose electrolyte deficient (CLED/BROLACIN); polymyxin pyruvate egg yolk mannitol bromothymol blue (PEMBA) and MacConkey agar.

Sigma Aldrich - 40-1017

Suitability
for titration

Sigma Aldrich - 40-2023

Suitability
pH indicator

参考文献

• Acid-base indicator: pH 6.0 - 7.6.