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| CAS No.: | 28983-56-4 |
|---|---|
| Name: | Acid Blue 93 |
| Molecular Structure: | |
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| Formula: | C37H27N3Na2O9S3 |
| Molecular Weight: | 799.79 |
| Synonyms: | Benzenesulfonicacid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-,disodium salt (9CI);Methyl blue (6CI);AcidLeather Blue HER;Brilliant Lake Blue G;Conacid BlueNC;Dycosacid Ink Blue G;Helvetia Blue;HelvetiaBlue Pure I;Ink Blue BA;Ink Blue BJTBN 80;Ink Blue BJTN;Ink Blue M;Ink Blue Special;Ink Blue WRS;Orient Soluble BlueOBB;Orient Soluble Blue OBC;Pure Soluble Blue I;Sky Blue G;Soluble Blue;Soluble Blue OBB; |
| EINECS: | 249-352-9 |
| Density: | 1.49[at 20℃] |
| Melting Point: | >250℃ |
| Boiling Point: | 1380℃[at 101 325 Pa] |
| Solubility: | Soluble in water |
| Appearance: | brown crystalline solid |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 230.33000 |
| LogP: | 10.31770 |
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Specification
The IUPAC name of Methyl Blue is disodium 4-[4-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate. With the CAS registry number 28983-56-4, it is also named as Acid Leather Blue HER; Brilliant Lake Blue G. The product's categories is organics. In addition, it is brown crystalline solid which is stable and incompatible with strong oxidizing agents. And this chemical is easily soluble in cold water and hot water which appears blue. It is also soluble in alcohol which is green blue. Furthermore, it is toxic, so people should not breathe dust and avoid contact with skin and eyes.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Rotatable Bond Count: 10; (13)Tautomer Count: 7; (14)Exact Mass: 799.070481; (15)MonoIsotopic Mass: 799.070481; (16)Topological Polar Surface Area: 230; (17)Heavy Atom Count: 54; (18)Complexity: 1660.
Preparation of Methyl Blue: After condensation aniline and fuchsin, sulfonating with fuming sulfuric acid, neutralizing with sodium carbonate, then acidizing with sulfuric acid to get the product.
Uses of Methyl Blue: It is mainly used to prepare blue and blue-black ink, and also used for the preparation of color lakes. In addition, it can also be used for dyeing silk, cotton and leather, bio-coloring and indicator. Methyl blue is also used to treat thallium poisoning. It binds to the thallium.
People can use the following data to convert to the molecule structure.
1. SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)Nc2ccc(cc2)/C(=C\4/C=C\C(=[NH+]/c3ccc(cc3)S([O-])(=O)=O)/C=C/4)c6ccc(Nc5ccc(cc5)S([O-])(=O)=O)cc6;
2. InChI: InChI=1/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2.