≥98%(GC) 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.
application：
It finds its application in the chemoselective biotransformation of nitriles by Rhodococcus equi A4 and in the design of 3-(4-carboxybenzoyl)-2-quinolinecarboxaldehyde as a reagent for ultrasensitive determination of primary amines by capillary electrophoresis using laser fluorescence detection.
| Canonical Smiles | COC(=O)C1=CC=C(C=C1)C#N |
|---|---|
| IUPAC Name | methyl 4-cyanobenzoate |
| InChIKey | KKZMIDYKRKGJHG-UHFFFAOYSA-N |
| INCHI | 1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC=C(C=C1)C#N |
| WGK Germany | 3 |
| Molecular Weight | 161.16 |
| Beilstein | 1866980 |
| Reaxy-Rn | 1866980 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1866980&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 |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzoyl derivatives Benzonitriles Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzonitrile - Benzoyl - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2327577 | Certificate of Analysis | Sep 27, 2023 | M158125 |
| J2327590 | Certificate of Analysis | Sep 27, 2023 | M158125 |
| K2518051 | Certificate of Analysis | Sep 27, 2023 | M158125 |
| J2229635 | Certificate of Analysis | Sep 21, 2022 | M158125 |
| J2229691 | Certificate of Analysis | Sep 21, 2022 | M158125 |
| J2229695 | Certificate of Analysis | Sep 21, 2022 | M158125 |
| J2229696 | Certificate of Analysis | Sep 21, 2022 | M158125 |
| I2223258 | Certificate of Analysis | Sep 09, 2022 | M158125 |
| I2223259 | Certificate of Analysis | Sep 09, 2022 | M158125 |
| I2223260 | Certificate of Analysis | Sep 09, 2022 | M158125 |
| I2223261 | Certificate of Analysis | Sep 09, 2022 | M158125 |
| Solubility | Insoluble in water. Soluble in chloroform and ethyl acetate. |
|---|---|
| Boil Point(°C) | 142°C/12mmHg(lit.) |
| Melt Point(°C) | 65-67°C(lit.) |
| Molecular Weight | 161.160 g/mol |
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 161.048 Da |
| Monoisotopic Mass | 161.048 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 208.000 |
| 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 |
