≥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.
Dimethyl 5-isocyanatoisophthalate is an organic building block containing an isocyanate group.
| Pubchem Sid | 504763251 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504763251 |
| Canonical Smiles | COC(=O)C1=CC(=CC(=C1)N=C=O)C(=O)OC |
| IUPAC Name | dimethyl 5-isocyanatobenzene-1,3-dicarboxylate |
| InChIKey | JHCYWIFFIHXGAG-UHFFFAOYSA-N |
| INCHI | 1S/C11H9NO5/c1-16-10(14)7-3-8(11(15)17-2)5-9(4-7)12-6-13/h3-5H,1-2H3 |
| Isomeric SMILES | COC(=O)C1=CC(=CC(=C1)N=C=O)C(=O)OC |
| WGK Germany | 3 |
| Molecular Weight | 235.19 |
| Reaxy-Rn | 803412 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=803412&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 | Phthalic acid and derivatives - Phthalate esters |
| Direct Parent | m-Phthalate esters |
| Alternative Parents | M-phthalic acid and derivatives Benzoic acid esters Benzoyl derivatives Methyl esters Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzoyl - Methyl ester - Carboxylic acid ester - Isocyanate - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. |
| 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 |
|---|---|---|---|
 K2303227 | Certificate of Analysis | Sep 04, 2023 | B301251 |
| K2303228 | Certificate of Analysis | Sep 04, 2023 | B301251 |
| K2303238 | Certificate of Analysis | Sep 04, 2023 | B301251 |
| K2303239 | Certificate of Analysis | Sep 04, 2023 | B301251 |
| K2303240 | Certificate of Analysis | Sep 04, 2023 | B301251 |
| Melt Point(°C) | 106-109 °C |
|---|---|
| Molecular Weight | 235.190 g/mol |
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 235.048 Da |
| Monoisotopic Mass | 235.048 Da |
| Topological Polar Surface Area | 82.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 324.000 |
| 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 |
