≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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 | COC(=O)C1=C(C(=CC(=C1)C(F)(F)F)Cl)F |
|---|---|
| IUPAC Name | methyl 3-chloro-2-fluoro-5-(trifluoromethyl)benzoate |
| InChIKey | KOIVXIXXADSRRZ-UHFFFAOYSA-N |
| INCHI | 1S/C9H5ClF4O2/c1-16-8(15)5-2-4(9(12,13)14)3-6(10)7(5)11/h2-3H,1H3 |
| Isomeric SMILES | COC(=O)C1=C(C(=CC(=C1)C(F)(F)F)Cl)F |
| Alternate CAS | 773874-03-6 |
| PubChem CID | 46311100 |
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 | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Trifluoromethylbenzenes 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Methyl esters Hydrocarbon derivatives Organic oxides Organochlorides Alkyl fluorides Organofluorides Organooxygen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl chloride - Methyl ester - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organohalogen compound - Alkyl halide - Organic oxide - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 256.579 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 255.991 Da |
| Monoisotopic Mass | 255.991 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 269.000 |
| 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 |
