≥98% 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.
| Sonrisas canónicas | COC(=O)C1=CC(=C(C=C1)N)C#N |
|---|---|
| IUPAC Name | methyl 4-amino-3-cyanobenzoate |
| InChIKey | QSPXZVQTLYMWEU-UHFFFAOYSA-N |
| INCHI | 1S/C9H8N2O2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,11H2,1H3 |
| Isómeros SMILES | COC(=O)C1=CC(=C(C=C1)N)C#N |
| Peso molecular | 176.17 |
| Reaxy-Rn | 6921612 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6921612&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 | Aminobenzoic acids and derivatives Benzoyl derivatives Benzonitriles Aniline and substituted anilines Methyl esters Amino acids and derivatives Nitriles Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzonitrile - Benzoyl - Aniline or substituted anilines - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - 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 | 176.170 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 176.059 Da |
| Monoisotopic Mass | 176.059 Da |
| Topological Polar Surface Area | 76.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 243.000 |
| 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 |
