2,4-DINITROTOLUENE-6-SULFONIC ACID

1. Names and Identifiers

1.2 Synonyms: 2,4-DIBROMO-6-FLUOROBENZOYL CHLORIDE; 2,4-DINITROTOLUENE-6-SULFONIC ACID; 2,4-Dinitrotoluol-6-sulfonsaeure; 2-METHYL-3,5-DINITROBENZENESULFONIC ACID; 2-Methyl-3,5-dinitrobenzenesulfonic acid3,5-Dinitro-o-toluenesulfonic acid; 3,5-DINITRO-O-TOLUENESULFONIC ACID; 3.5-Dinitro-o-toluolsulfonsaeure; 4,6-dinitro-toluene-2-sulfonic acid; 4,6-Dinitrotoluene-2-sulfonic acid; 4,6-Dinitro-toluol-2-sulfonsaeure; Benzenesulfonic acid,2-methyl-3,5-dinitro; C.I.53030; C.I.Sulphur Brown 42; Thionone Brown RO;

1.6 Inchi: InChI=1S/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)

2. Properties

3. MSDS

no data available

no data available

4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

133-62-0Total: 4 Synthesis Route

99-99-0 60 Suppliers

133-62-0 3 Suppliers

88-20-0 16 Suppliers

133-62-0 3 Suppliers

6. Precursor and Product

precursor:

88-20-0

121-03-9

99-99-0

7. Computed Properties

Molecular Weight：262.192g/mol
Molecular Formula：C₇H₆N₂O₇S
Compound Is Canonicalized：True
Exact Mass：0.7
XLogP3-AA：261.98957171
Monoisotopic Mass：261.98957171
Complexity：417
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：7
Topological Polar Surface Area：154
Heavy Atom Count：：17
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBjOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQECAAADAiBWAAywYAQQIKBAiRCQ3DCAEAgAgAgiBgAZIoIICKA0dGAIARggAAIyAcQgAAOCAAAACQGAAAQAAAASAwAAAAAAAAAAA==