≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | COC(=O)C1=CC(=C(C=C1)CBr)[N+](=O)[O-] |
|---|---|
| IUPAC Name | methyl 4-(bromomethyl)-3-nitrobenzoate |
| InChIKey | HYGYRBBZOHUETE-UHFFFAOYSA-N |
| INCHI | 1S/C9H8BrNO4/c1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14/h2-4H,5H2,1H3 |
| Isomeric SMILES | COC(=O)C1=CC(=C(C=C1)CBr)[N+](=O)[O-] |
| PubChem CID | 13399987 |
| Molecular Weight | 274.06 |
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 | Benzoic acid esters Nitrobenzenes Benzoyl derivatives Benzyl bromides Nitroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkyl bromides Organic oxides Organic salts Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Benzyl halide - Benzyl bromide - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic 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 - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl bromide - Organooxygen compound - Organic oxygen 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 |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 274.070 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 272.964 Da |
| Monoisotopic Mass | 272.964 Da |
| Topological Polar Surface Area | 72.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 253.000 |
| 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 |
