≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged 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 | COC(=O)C1=CC(=C(C=C1N)Cl)I |
|---|---|
| IUPAC Name | methyl 2-amino-4-chloro-5-iodobenzoate |
| InChIKey | ZGCFYZJEPDVXQD-UHFFFAOYSA-N |
| INCHI | 1S/C8H7ClINO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,11H2,1H3 |
| Isomeric SMILES | COC(=O)C1=CC(=C(C=C1N)Cl)I |
| Molecular Weight | 311.50 |
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 | Benzoic acid esters |
| Alternative Parents | 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Chlorobenzenes Iodobenzenes Aryl chlorides Aryl iodides Vinylogous amides Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organochlorides Organoiodides Primary amines Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Chlorobenzene - Halobenzene - Iodobenzene - Aryl chloride - Aryl halide - Aryl iodide - Vinylogous amide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Primary amine - Organooxygen compound - Organohalogen compound - Organochloride - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organoiodide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Sensitivity | light sensitive; air sensitive |
|---|---|
| Molecular Weight | 311.500 g/mol |
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 310.921 Da |
| Monoisotopic Mass | 310.921 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 203.000 |
| 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 |
