≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated 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.
| Pubchem Sid | 528758485 |
|---|---|
| Canonical Smiles | C1=CC=C(C(=C1)C(=O)CC#N)C(F)(F)F |
| IUPAC Name | 3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile |
| InChIKey | ULZOOHHGJMAKCY-UHFFFAOYSA-N |
| INCHI | 1S/C10H6F3NO/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14/h1-4H,5H2 |
| Isomeric SMILES | C1=CC=C(C(=C1)C(=O)CC#N)C(F)(F)F |
| PubChem CID | 12630807 |
| Molecular Weight | 213.16 |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Trifluoromethylbenzenes Benzoyl derivatives Aryl alkyl ketones Nitriles Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Trifluoromethylbenzene - Benzoyl - Aryl alkyl ketone - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Cyanide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 213.160 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 213.04 Da |
| Monoisotopic Mass | 213.04 Da |
| Topological Polar Surface Area | 40.900 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 289.000 |
| 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 |
L2516474