≥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.
| Pubchem Sid | 504768870 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504768870 |
| Canonical Smiles | CC1=C(C=CC(=C1)C(=O)OC)C#N |
| IUPAC Name | methyl 4-cyano-3-methylbenzoate |
| InChIKey | LIXWSMOADOOTOR-UHFFFAOYSA-N |
| INCHI | 1S/C10H9NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,1-2H3 |
| Isomeric SMILES | CC1=C(C=CC(=C1)C(=O)OC)C#N |
| Molecular Weight | 175.18 |
| Reaxy-Rn | 2093715 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2093715&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 Toluenes Methyl esters Nitriles Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzonitrile - Benzoyl - Toluene - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen 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 | 175.180 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| 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 | 241.000 |
| 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 |
L2201276