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133-62-0

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Basic Information
CAS No.: 133-62-0
Name: 2,4-DINITROTOLUENE-6-SULFONIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 133-62-0 (2,4-DINITROTOLUENE-6-SULFONIC ACID)
Formula: C7H6N2O7S
Molecular Weight: 262.2
Synonyms: o-Toluenesulfonicacid, 3,5-dinitro- (6CI,8CI);2-Methyl-3,5-dinitrobenzenesulfonic acid;3,5-Dinitro-2-methylbenzenesulfonic acid;3,5-Dinitro-o-toluenesulfonic acid;4,6-Dinitrotoluene-2-sulfonic acid;
Density: 1.723 g/cm3
Melting Point: 120 °C
PSA: 154.39000
LogP: 3.18530
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Specification

The CAS registry number of Benzenesulfonic acid,2-methyl-3,5-dinitro is 133-62-0. This chemical is also named as 4,6-Dinitrotoluene-2-sulfonic acid. In addition, its molecular formula is C7H6N2O7S and molecular weight is 262.2. Its systematic name and IUPAC name are the same which is called 2-methyl-3,5-dinitrobenzenesulfonic acid.

Physical properties about Benzenesulfonic acid,2-methyl-3,5-dinitro are: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 9; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.624; (11)Molar Refractivity: 53.79 cm3; (12)Molar Volume: 152.1 cm3; (13)Surface Tension: 78.3 dyne/cm; (14)Density: 1.723 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O
(2)InChI: InChI=1/C7H6N2O7S/c1-4-6(9(12)13)2-5(8(10)11)3-7(4)17(14,15)16/h2-3H,1H3,(H,14,15,16)
(3)InChIKey: KFHPDUJFQBXXQY-UHFFFAOYAG