Determine the necessary mass, volume, or concentration for preparing a solution.
≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br.Cl |
|---|---|
| IUPAC Name | (4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate;hydrochloride |
| InChIKey | YNBXNVUZXFMNSJ-UHFFFAOYSA-N |
| INCHI | 1S/C14H17BrN2O2.ClH/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16;/h1-4,12H,5-10H2;1H |
| Isomeric SMILES | C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br.Cl |
| PubChem CID | 9928899 |
| Molecular Weight | 361.66 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxy compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxy compounds |
| Alternative Parents | Bromobenzenes 1,4-diazepanes Piperidines Aryl bromides Carbamate esters Trialkylamines Azacyclic compounds Organobromides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenoxy compound - 1,4-diazepane - Bromobenzene - Diazepane - Halobenzene - Aryl bromide - Aryl halide - Piperidine - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. |
| External Descriptors | Not available |
| Solubility | Solvent:water, Max Conc. mg/mL: 36.17, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 36.17, Max Conc. mM: 100 |
|---|---|
| Sensitivity | Heat sensitivel; Moisture sensitive;Light sensitive |
| Molecular Weight | 361.660 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 360.024 Da |
| Monoisotopic Mass | 360.024 Da |
| Topological Polar Surface Area | 32.800 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 323.000 |
| 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 | 2 |