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CAS No.: | 226711-11-1 |
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Name: | 4-AMINO-2-NITRO-3-TOLUENESULFONIC ACID |
Molecular Structure: | |
Formula: | C7H8N2O5S |
Molecular Weight: | 232.21 |
Synonyms: | 4-Amino-2-nitrotoluene-3-sulfonicacid; |
Density: | 1.628 g/cm3 |
PSA: | 134.59000 |
LogP: | 2.91730 |
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The CAS registry number of Benzenesulfonic acid,6-amino-3-methyl-2-nitro- is 226711-11-1. This chemical is also named as Toluene-m-sulfonic acid, 4-amino-2-nitro-. In addition, its molecular formula is C7H8N2O5S and molecular weight is 232.21. Its systematic name is called 6-amino-3-methyl-2-nitrobenzenesulfonic acid.
Physical properties about Benzenesulfonic acid,6-amino-3-methyl-2-nitro- are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.23; (4)ACD/LogD (pH 7.4): -2.23; (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: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 51.37 cm3; (14)Molar Volume: 142.6 cm3; (15)Surface Tension: 77.8 dyne/cm; (16)Density: 1.628 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1c(c(ccc1N)C)[N+]([O-])=O
(2)InChI: InChI=1/C7H8N2O5S/c1-4-2-3-5(8)7(15(12,13)14)6(4)9(10)11/h2-3H,8H2,1H3,(H,12,13,14)
(3)InChIKey: OTVUVZCOLDTZOY-UHFFFAOYAN