≥95% 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 | C1=CC(=CC=C1C(C#N)C2=C(C=C(C=N2)C(F)(F)F)Cl)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-nitrophenyl)acetonitrile |
| InChIKey | QKHYZVNJBQELIN-UHFFFAOYSA-N |
| INCHI | 1S/C14H7ClF3N3O2/c15-12-5-9(14(16,17)18)7-20-13(12)11(6-19)8-1-3-10(4-2-8)21(22)23/h1-5,7,11H |
| Isomeric SMILES | C1=CC(=CC=C1C(C#N)C2=C(C=C(C=N2)C(F)(F)F)Cl)[N+](=O)[O-] |
| PubChem CID | 2773891 |
| Molecular Weight | 341.68 |
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 | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitroaromatic compounds Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organofluoride - Organochloride - Organic nitrogen compound - Organohalogen compound - Organopnictogen compound - Organonitrogen compound - Organic oxide - Organic zwitterion - Organic oxygen compound - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Melt Point(°C) | 110-112° |
|---|---|
| Molecular Weight | 341.670 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 341.018 Da |
| Monoisotopic Mass | 341.018 Da |
| Topological Polar Surface Area | 82.500 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 480.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-nitrophenyl)acetonitrile - ≥95% CAS No(213994-29-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/C/1/C1051528.jpg)