| Pubchem Sid | 488189136 |
|---|---|
| Sonrisas canónicas | CS(=O)(=O)CCC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| IUPAC Name | 2-(2,4-dinitroanilino)-4-methylsulfonylbutanoic acid |
| InChIKey | KFPFJKADCNQPPQ-UHFFFAOYSA-N |
| INCHI | 1S/C11H13N3O8S/c1-23(21,22)5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16) |
| Isómeros SMILES | CS(=O)(=O)CCC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] |
| Peso molecular | 347.3 |
| Reaxy-Rn | 3176330 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3176330&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dinitroanilines |
| Alternative Parents | Alpha amino acids Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Thia fatty acids Secondary alkylarylamines Sulfones Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Dinitroaniline - Alpha-amino acid or derivatives - Alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Thia fatty acid - Secondary aliphatic/aromatic amine - Fatty acyl - Sulfonyl - Sulfone - Amino acid - Organic nitro compound - C-nitro compound - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
 F2315023 | Certificate of Analysis | Mar 18, 2026 | D351851 |
| F2315024 | Certificate of Analysis | Mar 18, 2026 | D351851 |
| F2315027 | Certificate of Analysis | Mar 18, 2026 | D351851 |
| F2315029 | Certificate of Analysis | Mar 18, 2026 | D351851 |
| J2529116 | Certificate of Analysis | Jun 01, 2023 | D351851 |
| L2523137 | Certificate of Analysis | Jun 01, 2023 | D351851 |
| Peso molecular | 347.300 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Exact Mass | 347.042 Da |
| Monoisotopic Mass | 347.042 Da |
| Topological Polar Surface Area | 183.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 561.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
