≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged Ships Wet ice 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.
| Pubchem Sid | 504772056 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504772056 |
| Canonical Smiles | C[N+](=C(N1CCOCC1)N2C3=C(C=C(C=C3)Cl)[N+](=N2)[O-])C.F[P-](F)(F)(F)(F)F |
| IUPAC Name | [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-morpholin-4-ylmethylidene]-dimethylazanium;hexafluorophosphate |
| InChIKey | MGRTWUAUKJMOER-UHFFFAOYSA-N |
| INCHI | 1S/C13H17ClN5O2.F6P/c1-16(2)13(17-5-7-21-8-6-17)18-11-4-3-10(14)9-12(11)19(20)15-18;1-7(2,3,4,5)6/h3-4,9H,5-8H2,1-2H3;/q+1;-1 |
| Isomeric SMILES | C[N+](=C(N1CCOCC1)N2C3=C(C=C(C=C3)Cl)[N+](=N2)[O-])C.F[P-](F)(F)(F)(F)F |
| WGK Germany | 3 |
| PubChem CID | 71310878 |
| Molecular Weight | 455.72 |
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 | Organoheterocyclic compounds |
| Class | Benzotriazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzotriazoles |
| Alternative Parents | Morpholines Benzenoids Aryl chlorides Triazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzotriazole - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Oxacycle - Azacycle - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Dialkyl ether - Ether - Organic salt - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms). |
| External Descriptors | Not available |
| Sensitivity | Moisture & light Sensitive. |
|---|---|
| Molecular Weight | 455.720 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 2 |
| Exact Mass | 455.071 Da |
| Monoisotopic Mass | 455.071 Da |
| Topological Polar Surface Area | 58.800 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 474.000 |
| 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 |
J2225143