| Canonical Smiles | COC1=CC=CC=C1C(=O)CC#N |
|---|---|
| IUPAC Name | 3-(2-methoxyphenyl)-3-oxopropanenitrile |
| InChIKey | VJOMMMVJTFRJAT-UHFFFAOYSA-N |
| INCHI | 1S/C10H9NO2/c1-13-10-5-3-2-4-8(10)9(12)6-7-11/h2-5H,6H2,1H3 |
| Isomeric SMILES | COC1=CC=CC=C1C(=O)CC#N |
| Molecular Weight | 175.18 |
| Reaxy-Rn | 2414359 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2414359&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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Nitriles Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Ether - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Cyanide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| 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 |
|---|---|---|---|
 C2513530 | Certificate of Analysis | Oct 10, 2024 | M169841 |
| C2513531 | Certificate of Analysis | Oct 10, 2024 | M169841 |
| C2513532 | Certificate of Analysis | Oct 10, 2024 | M169841 |
| C2513533 | Certificate of Analysis | Oct 10, 2024 | M169841 |
| C2513535 | Certificate of Analysis | Oct 10, 2024 | M169841 |
| C2513537 | Certificate of Analysis | Oct 10, 2024 | M169841 |
| Molecular Weight | 175.180 g/mol |
|---|---|
| XLogP3 | 1.700 |
| 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 | 228.000 |
| 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 |
