≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light Ships Wet ice 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.
| Canonical Smiles | CCOC(=O)C1=C(C=CC(=C1N)[N+](=O)[O-])F |
|---|---|
| IUPAC Name | ethyl 2-amino-6-fluoro-3-nitrobenzoate |
| InChIKey | PJSMHOIXOKZIMX-UHFFFAOYSA-N |
| INCHI | 1S/C9H9FN2O4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2,11H2,1H3 |
| Isomeric SMILES | CCOC(=O)C1=C(C=CC(=C1N)[N+](=O)[O-])F |
| PubChem CID | 2756434 |
| Molecular Weight | 228.18 |
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 |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | 2-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous amides Vinylogous halides Carboxylic acid esters Amino acids and derivatives Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic oxides Primary amines Hydrocarbon derivatives Organofluorides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous amide - Vinylogous halide - Amino acid or derivatives - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic zwitterion - Organohalogen compound - Organic nitrogen compound - Amine - Organofluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 228.180 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 228.055 Da |
| Monoisotopic Mass | 228.055 Da |
| Topological Polar Surface Area | 98.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 281.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
H2521424