≥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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488191610 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488191610 |
| Canonical Smiles | COC(=O)C1=CC=C(C=C1)CC#N |
| IUPAC Name | methyl 4-(cyanomethyl)benzoate |
| InChIKey | XRZGMNGGCZTNGE-UHFFFAOYSA-N |
| INCHI | 1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3 |
| Isomeric SMILES | COC(=O)C1=CC=C(C=C1)CC#N |
| WGK Germany | 3 |
| RTECS | Xi |
| Molecular Weight | 175.18 |
| Reaxy-Rn | 2615127 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2615127&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 | Benzyl cyanides Benzoyl derivatives Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzyl-cyanide - 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 |
|---|---|---|---|
 K2116159 | Certificate of Analysis | Aug 13, 2025 | M122567 |
| K2116160 | Certificate of Analysis | Aug 13, 2025 | M122567 |
| C1525024 | Certificate of Analysis | Dec 07, 2022 | M122567 |
| D2319579 | Certificate of Analysis | Nov 19, 2021 | M122567 |
| Solubility | Soluble in Methanol |
|---|---|
| Boil Point(°C) | 110°C/0.2mmHg |
| Melt Point(°C) | 55-58°C |
| Molecular Weight | 175.180 g/mol |
| XLogP3 | 2.000 |
| 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 |
| 1. Weihua Luo, Yiyuan Tang, Xin Zhang, Zhen Wu, Guojie Wang. (2022) Multifunctional Fluorescent Materials with Reversible Mechanochromism and Distinct Photochromism. Advanced Optical Materials, 11 (5): (2202259). [PMID:] [10.1002/adom.202202259] |
