CAS 127971-53-3

4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitrobenzoic acid

Description:

4-[(1-Ethylpropyl)amino]-2-methyl-3,5-dinitrobenzoic acid, identified by its CAS number 127971-53-3, is a chemical compound that belongs to the class of dinitrobenzoic acids. This substance features a benzoic acid core substituted with two nitro groups at the 3 and 5 positions, a methyl group at the 2 position, and an ethylpropylamino group at the 4 position. The presence of the nitro groups contributes to its potential as a strong electrophile, while the amino group can participate in various chemical reactions, including nucleophilic substitutions. The compound is likely to exhibit moderate solubility in organic solvents and limited solubility in water due to its hydrophobic aromatic structure. Its chemical properties may include reactivity towards reducing agents and potential applications in organic synthesis or as an intermediate in the production of pharmaceuticals. Safety data should be consulted for handling and storage, as nitro compounds can be sensitive to heat and shock.

Formula: C₁₃H₁₇N₃O₆

InChI: InChI=1/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)

SMILES: CCC(CC)Nc1c(cc(c(C)c1N(=O)=O)C(=O)O)N(=O)=O

2-methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid

CAS: 127971-53-3

Formula: C₁₃H₁₇N₃O₆

Purity: 95%

Color and Shape: Solid

Molecular weight: 311.2906

Ref: IN-DA000XLO

4-[(1-Ethylpropyl)amino]-2-methyl-3,5-dinitro-benzoic Acid

CAS: 127971-53-3

Applications 4-[(1-Ethylpropyl)amino]-2-methyl-3,5-dinitro-benzoic Acid is a metabolite of Pendimethalin (P221900), an herbicide used to control the spread of weedgrass.
References Haith, D., et al.: Environ. Sci. Technol., 44, 6496 (2010); Jabran, K., et al.: Int. J. Agric. Biol., 12, 335 (2010); Rahaman, S., et al.: Environ. Ecol., 28, 1 (2010); Zulalian, J., et al.: J. Agric. Food Chem., 38, 1743-54 (1990);

Formula: C₁₃H₁₇N₃O₆

Color and Shape: Neat

Molecular weight: 311.29

Ref: TR-E926350