≥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 | COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+] |
|---|---|
| IUPAC Name | sodium;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate |
| InChIKey | CNILNQMBAHKMFS-UHFFFAOYSA-M |
| INCHI | 1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1 |
| Isomeric SMILES | COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+] |
| PubChem CID | 23682187 |
| Molecular Weight | 348.74 |
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 | Benzoic acids |
| Direct Parent | 2-pyrimidinylthiobenzoic acids |
| Alternative Parents | Diarylthioethers 2-halobenzoic acids Halobenzoic acids O-sulfanylbenzoic acids Thiophenol ethers 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Vinylogous thioesters Pyrimidines and pyrimidine derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Organic metal halides Sulfenyl compounds Azacyclic compounds Organic oxides Organic sodium salts Organic zwitterions Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-pyrimidinylthiobenzoic acid - Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Aryl thioether - Thiophenol ether - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Alkyl aryl ether - Vinylogous thioester - Pyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid salt - Azacycle - Organic metal halide - Organic alkali metal salt - Carboxylic acid - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Carboxylic acid derivative - Organopnictogen compound - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organic sodium salt - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-pyrimidinylthiobenzoic acids. These are benzoic acids that carry a 2-thiopyrimidine at the 2-position of the benzene ring. |
| External Descriptors | Benzoic acid herbicides |
| Sensitivity | Light sensitive |
|---|---|
| Melt Point(°C) | 233-234°C |
| Molecular Weight | 348.740 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 347.995 Da |
| Monoisotopic Mass | 347.995 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 357.000 |
| 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 | 2 |
