Physicochemical Properties
| Molecular Formula | C21H14BR4O5S |
| Molecular Weight | 698.01 |
| Exact Mass | 693.729 |
| CAS # | 76-60-8 |
| PubChem CID | 6451 |
| Appearance | Off-white to light brown solid powder |
| Density | 2.1±0.1 g/cm3 |
| Boiling Point | 626.0±55.0 °C at 760 mmHg |
| Melting Point | 225 °C |
| Flash Point | 332.4±31.5 °C |
| Vapour Pressure | 0.0±1.9 mmHg at 25°C |
| Index of Refraction | 1.716 |
| LogP | 7.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 31 |
| Complexity | 742 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | BrC1C(=C(C([H])=C(C=1C([H])([H])[H])C1(C2=C([H])C(=C(C(=C2C([H])([H])[H])Br)O[H])Br)C2=C([H])C([H])=C([H])C([H])=C2S(=O)(=O)O1)Br)O[H] |
| InChi Key | FRPHFZCDPYBUAU-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3 |
| Chemical Name | 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| References |
[1]. Delanghe S, et al. Binding of bromocresol green and bromocresol purple to albumin in hemodialysis patients. Clin Chem Lab Med. 2018 Feb 23;56(3):436-440. [2]. Jurmanović S, et al. Organically modified silicate thin films doped with colourimetric pH indicators methyl red and bromocresol green as pH responsive sol–gel hybrid materials[J]. Thin Solid Films, 2010, 518(8): 2234-2240. [3]. Chaiyo S, et al. A novel paper-based colorimetry device for the determination of the albumin to creatinine ratio. Analyst. 2018 Nov 5;143(22):5453-5460. [4]. Hou H, et al. Single-cell pH imaging and detection for pH profiling and label-free rapid identification of cancer-cells. Sci Rep. 2017 May 11;7(1):1759. |
| Additional Infomation |
Bromocresolgreen is a member of benzofurans. An indicator and reagent. It has been used in serum albumin determinations and as a pH indicator. See also: BCG vaccine (USP) (annotation moved to). |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (143.26 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.58 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.4326 mL | 7.1632 mL | 14.3264 mL | |
| 5 mM | 0.2865 mL | 1.4326 mL | 2.8653 mL | |
| 10 mM | 0.1433 mL | 0.7163 mL | 1.4326 mL |