≥98% 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.
| Pubchem Sid | 504755546 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504755546 |
| Sorrisi canonici | CCOC(=O)C1=CC=C(C=C1)C#N |
| IUPAC Name | ethyl 4-cyanobenzoate |
| InChIKey | JLSSWDFCYXSLQX-UHFFFAOYSA-N |
| INCHI | 1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3 |
| Isomeri SMILES | CCOC(=O)C1=CC=C(C=C1)C#N |
| WGK Germania | 3 |
| Peso molecolare | 175.19 |
| Reaxy-Rn | 1240653 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1240653&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 |
| Classe | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzoyl derivatives Benzonitriles Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzonitrile - Benzoyl - 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 |
| Descrizione | 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 |
| Solubilità | Soluble in Methanol |
|---|---|
| Sensibilità | light sensitive |
| Punto di infiammabilità (°F) | 235.4 °F |
| Punto di infiammabilità (°C) | 113 °C |
| Punto di ebollizione (°C) | 140°C/11mmHg(lit.) |
| Punto di fusione (°C) | 52-54 °C |
| Peso molecolare | 175.180 g/mol |
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 175.063 Da |
| Monoisotopic Mass | 175.063 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 220.000 |
| 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 |
B23221072