≥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 | CC(C)(C)OC(=O)N1CCOC2=C(C1)C=CC=C2C#N |
|---|---|
| IUPAC Name | tert-butyl 9-cyano-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate |
| InChIKey | VRZVHAYYPYJLAY-UHFFFAOYSA-N |
| INCHI | 1S/C15H18N2O3/c1-15(2,3)20-14(18)17-7-8-19-13-11(9-16)5-4-6-12(13)10-17/h4-6H,7-8,10H2,1-3H3 |
| Isomeric SMILES | CC(C)(C)OC(=O)N1CCOC2=C(C1)C=CC=C2C#N |
| PubChem CID | 54757009 |
| Molecular Weight | 274.32 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazepines |
| Alternative Parents | Alkyl aryl ethers Benzenoids Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazepine - Alkyl aryl ether - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Ether - Carbonitrile - Nitrile - Azacycle - Oxacycle - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom). |
| External Descriptors | Not available |
| Molecular Weight | 274.310 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 274.132 Da |
| Monoisotopic Mass | 274.132 Da |
| Topological Polar Surface Area | 62.600 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 407.000 |
| 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 |
![Tert-butyl 9-cyano-2,3-dihydrobenzo[F][1,4]oxazepine-4(5H)-carboxylate - ≥95% , CAS No.1167416-50-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)