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| CAS No.: | 34722-90-2 |
|---|---|
| Name: | 2-[(3-Bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid |
| Molecular Structure: | |
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|
|
| Formula: | C27H27Br2NaO5S |
| Molecular Weight: | 646.36 |
| Synonyms: | 2-[(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid;Sodium;2-[(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate;34722-90-2 |
| EINECS: | 252-169-7 |
| Density: | 0.99 g/cm3 |
| Melting Point: | 200-202 °C |
| Solubility: | Soluble in water |
| Appearance: | Dark greenish gold crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 102.88000 |
| LogP: | 8.20730 |
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Specification
The IUPAC name of Bromothymol blue sodium salt is sodium 2-[(Z)-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate. With the CAS registry number 34722-90-2, it is also named as Sodium bromothymol blue. The product's categories are organics; analytical chemistry; indicator (pH); pH indicators; stains and dyes. It is dark greenish gold crystalline powder which is soluble in water and slightly soluble in alcohol. In addition, Bromothymol blue sodium salt is stable and incompatible with strong oxidizing agents. And it is used as acid-base indicatorand adsorption indicator. Furthermore, this chemical should be stored in a tightly closed container which is placed in a cool, dry place.
The other characteristics of this product can be summarized as: (1)#H bond acceptors: 5; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 6; (4)Rotatable Bond Count: 5; (5)Tautomer Count: 27; (6)Exact Mass: 645.982318; (7)MonoIsotopic Mass: 643.984365; (8)Topological Polar Surface Area: 103; (9)Heavy Atom Count: 36; (10)Defined Bond StereoCenter Count: 1; (11)Covalently-Bonded Unit Count: 2.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. so people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES: [Na+].O=S([O-])(=O)C2(/C=C\C=C/C2C=C1/C=C(/C(C)C)C(=O)C(\Br)=C1\C)c3cc(C(C)C)c(O)c(Br)c3C;
2. InChI: InChI=1/C27H30Br2O5S.Na/c1-14(2)20-12-18(16(5)23(28)25(20)30)11-19-9-7-8-10-27(19,35(32,33)34)22-13-21(15(3)4)26(31)24(29)17(22)6;/h7-15,19,31H,1-6H3,(H,32,33,34);/q;+1/p-1.