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| CAS No.: | 59312-73-1 |
|---|---|
| Name: | sodium 5-amino-4-methoxy-2-nitrobenzenesulphonate |
| Molecular Structure: | |
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| Formula: | C7H8N2NaO6S |
| Molecular Weight: | 271.20 |
| Synonyms: | 4-Nitro-o-anisidine-5-sulfonic acid sodium salt;4-Nitro-2-anisidine-5-sulfonicacid;2-Methoxy-4-nitroanilin-5-sulfonsure; |
| EINECS: | 261-695-6 |
| PSA: | 146.65000 |
| LogP: | 2.27490 |
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Specification
The Benzenesulfonic acid,5-amino-4-methoxy-2-nitro-, sodium salt (1:1), with the CAS registry number 59312-73-1, is also known as 2-Methoxy-4-nitroanilin-5-sulfonsure. Its EINECS number is 261-695-6. This chemical's molecular formula is C7H8N2NaO6S and molecular weight is 271.20. What's more, its IUPAC name is sodium 5-amino-4-methoxy-2-nitrobenzenesulfonate.
Physical properties of Benzenesulfonic acid,5-amino-4-methoxy-2-nitro-, sodium salt (1:1) are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.75; (4)ACD/LogD (pH 7.4): -2.76; (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: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 121.04 Å2.
Preparation: this chemical can be prepared by 3-(N-p-toluenesulfonamido)-4-methoxy-6-nitrobenzensulfonic acid sodium salt by heating. This reaction will need reagent 20percent aq. HCl with the reaction time of 3 hours. The yield is about 64%.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-][N+](=O)c1cc(OC)c(N)cc1S([O-])(=O)=O
(2)Std. InChI: InChI=1S/C7H8N2O6S.Na/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14;/h2-3H,8H2,1H3,(H,12,13,14);/q;+1/p-1
(3)Std. InChIKey: KVJWAYQTZJQCNQ-UHFFFAOYSA-M