≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | C1COCCN1C(C#N)C2=CC=C(C=C2)Cl |
|---|---|
| IUPAC Name | 2-(4-chlorophenyl)-2-morpholin-4-ylacetonitrile |
| InChIKey | YBUDMLBUDBGODD-UHFFFAOYSA-N |
| INCHI | 1S/C12H13ClN2O/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2 |
| Isomeric SMILES | C1COCCN1C(C#N)C2=CC=C(C=C2)Cl |
| Molecular Weight | 236.70 |
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 | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | Aralkylamines Morpholines Aryl chlorides Trialkylamines Alpha-aminonitriles Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Alpha-aminonitrile - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Molecular Weight | 236.700 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 236.072 Da |
| Monoisotopic Mass | 236.072 Da |
| Topological Polar Surface Area | 36.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 261.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
