≥98% 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.
| Pubchem Sid | 504767456 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504767456 |
| Canonical Smiles | CC1=C(C=C(C=C1)C(=O)OC)I |
| IUPAC Name | methyl 3-iodo-4-methylbenzoate |
| InChIKey | NKMHAOTZPFVSPC-UHFFFAOYSA-N |
| INCHI | 1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1)C(=O)OC)I |
| Molecular Weight | 276.07 |
| Reaxy-Rn | 2575648 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2575648&ln= |
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 Benzoyl derivatives Toluenes Iodobenzenes Aryl iodides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Toluene - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H1615048 | Certificate of Analysis | Apr 07, 2024 | M123944 |
| K2320261 | Certificate of Analysis | Nov 06, 2023 | M123944 |
| K2320265 | Certificate of Analysis | Nov 06, 2023 | M123944 |
| K2320270 | Certificate of Analysis | Nov 06, 2023 | M123944 |
| Sensitivity | Light Sensitive |
|---|---|
| Refractive Index | 1.5975 |
| Flash Point(°C) | 137 °C |
| Melt Point(°C) | 28 °C |
| Molecular Weight | 276.070 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 275.965 Da |
| Monoisotopic Mass | 275.965 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 170.000 |
| 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 |
