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CAS No.: | 63348-71-0 |
---|---|
Name: | 2,4-DINITROTOLUENE-3-SULFONIC ACID SODIUM SALT |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H6N2O7S |
Molecular Weight: | 262.2 |
Synonyms: | 2,4-Dinitrotoluene-3-sulfonicacid;3-Methyl-2,6-dinitrobenzenesulfonic acid; |
Density: | 1.723 g/cm3 |
PSA: | 157.22000 |
LogP: | 2.84270 |
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The CAS registry number of Benzenesulfonic acid,3-methyl-2,6-dinitro- is 63348-71-0. This chemical is also named as 2,4-Dinitrotoluene-3-sulfonic acid. In addition, its molecular formula is C7H6N2O7S and molecular weight is 262.1967. Its systematic name and IUPAC name are the same which is called 3-methyl-2,6-dinitrobenzenesulfonic acid.
Physical properties about Benzenesulfonic acid,3-methyl-2,6-dinitro- are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.6; (4)ACD/LogD (pH 7.4): -2.6; (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: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 53.79 cm3; (14)Molar Volume: 152.1 cm3; (15)Surface Tension: 78.3 dyne/cm; (16)Density: 1.723 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(c(ccc1C)[N+]([O-])=O)S(=O)(=O)O
(2)InChI: InChI=1/C7H6N2O7S/c1-4-2-3-5(8(10)11)7(17(14,15)16)6(4)9(12)13/h2-3H,1H3,(H,14,15,16)
(3)InChIKey: IDXQNVNKGCTBKD-UHFFFAOYAX