≥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 | CC1=CC(=NC(=C1C#N)SCC2=C(C=CC(=C2)C=O)OC)C(F)(F)F |
|---|---|
| IUPAC Name | 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile |
| InChIKey | RVACASJHLNOAOQ-UHFFFAOYSA-N |
| INCHI | 1S/C17H13F3N2O2S/c1-10-5-15(17(18,19)20)22-16(13(10)7-21)25-9-12-6-11(8-23)3-4-14(12)24-2/h3-6,8H,9H2,1-2H3 |
| Isomeric SMILES | CC1=CC(=NC(=C1C#N)SCC2=C(C=CC(=C2)C=O)OC)C(F)(F)F |
| PubChem CID | 1017952 |
| Molecular Weight | 366.36 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl derivatives |
| Alternative Parents | Phenoxy compounds 3-pyridinecarbonitriles Methoxybenzenes Anisoles Benzaldehydes Alkyl aryl ethers Alkylarylthioethers Methylpyridines Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - Aryl thioether - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Methoxybenzene - 3-pyridinecarbonitrile - Alkyl aryl ether - Methylpyridine - Aryl-aldehyde - Alkylarylthioether - Pyridine - Heteroaromatic compound - Ether - Carbonitrile - Nitrile - Azacycle - Thioether - Organoheterocyclic compound - Sulfenyl compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Aldehyde - Organic oxide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Alkyl halide - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
| External Descriptors | Not available |
| Molecular Weight | 366.400 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 366.065 Da |
| Monoisotopic Mass | 366.065 Da |
| Topological Polar Surface Area | 88.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 508.000 |
| 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 |
![2-[(5-Formyl-2-methoxybenzyl)thio]-4-methyl-6-(trifluoromethyl)nicotinonitrile - ≥97% CAS No(514856-37-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/F/1/F1053197.jpg)