Determine the necessary mass, volume, or concentration for preparing a solution.
≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488187794 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488187794 |
| Canonical Smiles | C1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-] |
| IUPAC Name | (2R)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid |
| InChIKey | MIVUDAUOXJDARR-CYBMUJFWSA-N |
| INCHI | 1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m1/s1 |
| Isomeric SMILES | C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-] |
| WGK Germany | 3 |
| PubChem CID | 126504 |
| Molecular Weight | 345.27 |
| Beilstein | 4719760 |
| Reaxy-Rn | 4719762 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzamides |
| Direct Parent | N-benzylbenzamides |
| Alternative Parents | Hippuric acids N-acyl-alpha amino acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Carbonyl compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-benzylbenzamide - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group. |
| External Descriptors | Not available |
| Specific Rotation[α] | -102° (C=1,THF) |
|---|---|
| Molecular Weight | 345.260 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 345.06 Da |
| Monoisotopic Mass | 345.06 Da |
| Topological Polar Surface Area | 158.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 514.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |