≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated 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.
| Sonrisas canónicas | COC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O |
|---|---|
| IUPAC Name | 5-chloro-2-methoxy-3-nitrobenzoic acid |
| InChIKey | BNPVOSZKWOIXHK-UHFFFAOYSA-N |
| INCHI | 1S/C8H6ClNO5/c1-15-7-5(8(11)12)2-4(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12) |
| Isómeros SMILES | COC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O |
| PubChem CID | 43449069 |
| Peso molecular | 231.59 |
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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Nitrophenyl ethers O-methoxybenzoic acids and derivatives 3-halobenzoic acids Halobenzoic acids Benzoic acids Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Hydrocarbon derivatives Organonitrogen compounds Organic salts Organic oxides Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Methoxyaniline - Benzoic acid - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Benzoyl - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound |
| Descripción | 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 |
| Peso molecular | 231.590 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 230.993 Da |
| Monoisotopic Mass | 230.993 Da |
| Topological Polar Surface Area | 92.400 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 266.000 |
| 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 |
