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65542-35-0

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Basic Information
CAS No.: 65542-35-0
Name: 2-NITRO-P-TOLUENESULFONIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 65542-35-0 (2-NITRO-P-TOLUENESULFONIC ACID)
Formula: C7H7NO5S
Molecular Weight: 217.202
Synonyms: p-Toluenesulfonicacid, 2-nitro- (6CI);2-Nitro-p-toluenesulfonic acid;3-Nitrotoluene-4-sulfonicacid;
Density: 1.547 g/cm3
PSA: 108.57000
LogP: 2.75390
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Specification

The CAS registry number of Benzenesulfonicacid, 4-methyl-2-nitro- is 65542-35-0. This chemical is also named as 3-Nitrotoluene-4-sulfonic acid. In addition, its molecular formula is C7H7NO5S and molecular weight is 217.2. Its systematic name and IUPAC name are the same which is called 4-methyl-2-nitrobenzenesulfonic acid.

Physical properties about Benzenesulfonicacid, 4-methyl-2-nitro- are: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.56; (4)ACD/LogD (pH 7.4): -2.56; (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: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 47.75 cm3; (14)Molar Volume: 140.3 cm3; (15)Surface Tension: 63.1 dyne/cm; (16)Density: 1.547 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(ccc(c1)C)S(=O)(=O)O
(2)InChI: InChI=1/C7H7NO5S/c1-5-2-3-7(14(11,12)13)6(4-5)8(9)10/h2-4H,1H3,(H,11,12,13)
(3)InChIKey: MXGITBULPTZNHM-UHFFFAOYAI