≥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 | CC1=CC2=C(C=C1C(F)(F)F)N(CCCC2=O)C(=O)OC(C)(C)C |
|---|---|
| IUPAC Name | tert-butyl 7-methyl-5-oxo-8-(trifluoromethyl)-3,4-dihydro-2H-1-benzazepine-1-carboxylate |
| InChIKey | KBBDHKWIVAXDJJ-UHFFFAOYSA-N |
| INCHI | 1S/C17H20F3NO3/c1-10-8-11-13(9-12(10)17(18,19)20)21(7-5-6-14(11)22)15(23)24-16(2,3)4/h8-9H,5-7H2,1-4H3 |
| Isomeric SMILES | CC1=CC2=C(C=C1C(F)(F)F)N(CCCC2=O)C(=O)OC(C)(C)C |
| PubChem CID | 59432524 |
| Molecular Weight | 343.34 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazepines |
| Alternative Parents | Aryl alkyl ketones Azepines Benzenoids Vinylogous amides Carbamate esters Tertiary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzazepine - Aryl ketone - Aryl alkyl ketone - Azepine - Benzenoid - Vinylogous amide - Carbamic acid ester - Ketone - Tertiary amine - Azacycle - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
| External Descriptors | Not available |
| Molecular Weight | 343.340 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 343.14 Da |
| Monoisotopic Mass | 343.14 Da |
| Topological Polar Surface Area | 46.600 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 498.000 |
| 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 7-methyl-5-oxo-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylate - ≥95% , CAS No.872624-59-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)