≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Desiccated,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 | 504754490 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504754490 |
| Kanonisches Lächeln | COC1=CC=C(C=C1)C#N |
| IUPAC Name | 4-methoxybenzonitrile |
| InChIKey | XDJAAZYHCCRJOK-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3 |
| Isomere SMILES | COC1=CC=C(C=C1)C#N |
| WGK Deutschland | 3 |
| Molekulargewicht | 133.15 |
| Beilstein | 10(3)344 |
| Reaxy-Rn | 508117 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508117&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 |
| Klasse | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Beschreibung | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Datum | Artikel |
|---|---|---|---|
 D2101388 | Certificate of Analysis | Jan 13, 2025 | M111093 |
| D2101389 | Certificate of Analysis | Jan 13, 2025 | M111093 |
| D2101427 | Certificate of Analysis | Jan 13, 2025 | M111093 |
| I1923076 | Certificate of Analysis | Jul 10, 2023 | M111093 |
| B2209269 | Certificate of Analysis | Jan 08, 2022 | M111093 |
| B2209270 | Certificate of Analysis | Jan 08, 2022 | M111093 |
| B2209274 | Certificate of Analysis | Jan 08, 2022 | M111093 |
| B2209509 | Certificate of Analysis | Jan 08, 2022 | M111093 |
| Löslichkeit | Insoluble in water. |
|---|---|
| Empfindlichkeit | Hygroscopic. |
| Siedepunkt (°C) | 137 °C/20 mmHg |
| Schmelzpunkt (°C) | 57-60°C |
| Molekulargewicht | 133.150 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 133.053 Da |
| Monoisotopic Mass | 133.053 Da |
| Topological Polar Surface Area | 33.000 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 139.000 |
| 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. Jia-qi Bai, Mei Ma, Huangfei Liu, Zhangkai Qian, Durui Liu, Yuncai Zhao, Yijing Gao, Jingshuai Chen, Mengdie Cai, Song Sun. (2025) Efficient Cu–Ni/W20O58 Catalysts for Hydrogenation of Nitriles to Secondary Amines. ACS Catalysis, [PMID:] [10.1021/acscatal.5c00668] |
