≥97% 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 | CN1C(=C(C(=N1)C(F)(F)F)C=O)SC2=CC=CC(=C2)C(F)(F)F |
|---|---|
| IUPAC Name | 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbaldehyde |
| InChIKey | MJQILMHDSKZRJN-UHFFFAOYSA-N |
| INCHI | 1S/C13H8F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3 |
| Isomeric SMILES | CN1C(=C(C(=N1)C(F)(F)F)C=O)SC2=CC=CC(=C2)C(F)(F)F |
| PubChem CID | 2775700 |
| Molecular Weight | 354.28 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | Trifluoromethylbenzenes Thiophenol ethers Aryl-aldehydes Vinylogous thioesters Vinylogous amides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diarylthioether - Trifluoromethylbenzene - Thiophenol ether - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Vinylogous thioester - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
| Melt Point(°C) | 70-72 |
|---|---|
| Molecular Weight | 354.270 g/mol |
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 3 |
| Exact Mass | 354.026 Da |
| Monoisotopic Mass | 354.026 Da |
| Topological Polar Surface Area | 60.200 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 430.000 |
| 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 |
![1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde - ≥97% CAS No(400751-40-8) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/1/M1018815.jpg)