≥96% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | 504767806 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504767806 |
| Sonrisas canónicas | COC(=O)C1=C(C=C(C=C1)C#N)F |
| IUPAC Name | methyl 4-cyano-2-fluorobenzoate |
| InChIKey | BTSFXVSAECXZNJ-UHFFFAOYSA-N |
| INCHI | 1S/C9H6FNO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3 |
| Isómeros SMILES | COC(=O)C1=C(C=C(C=C1)C#N)F |
| Peso molecular | 179.15 |
| Reaxy-Rn | 15433503 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15433503&ln= |
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 |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | 2-halobenzoic acids and derivatives Benzoyl derivatives Benzonitriles Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Nitriles Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzonitrile - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound |
| Descripción | 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 |
| Peso molecular | 179.150 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 179.038 Da |
| Monoisotopic Mass | 179.038 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 245.000 |
| 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 |
I1923158