≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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 | CC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)OC |
|---|---|
| IUPAC Name | methyl 5-chloro-2-methyl-3-nitrobenzoate |
| InChIKey | JAMJGHLCWGZMDT-UHFFFAOYSA-N |
| INCHI | 1S/C9H8ClNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)OC |
| Alternate CAS | 294190-17-3 |
| Molecular Weight | 229.62 |
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 | 3-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Nitrotoluenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Toluene - Aryl halide - Aryl chloride - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - 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 | 229.620 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 229.014 Da |
| Monoisotopic Mass | 229.014 Da |
| Topological Polar Surface Area | 72.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 265.000 |
| 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 |
