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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 | C1CN=C(N1)N2CC3=C(C2)C(=CC=C3)Cl.Cl |
|---|---|
| IUPAC Name | 4-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindole;hydrochloride |
| InChIKey | WRYJNVYEPVATQV-UHFFFAOYSA-N |
| INCHI | 1S/C11H12ClN3.ClH/c12-10-3-1-2-8-6-15(7-9(8)10)11-13-4-5-14-11;/h1-3H,4-7H2,(H,13,14);1H |
| Isomeric SMILES | C1CN=C(N1)N2CC3=C(C2)C(=CC=C3)Cl.Cl |
| PubChem CID | 10332716 |
| Molecular Weight | 258.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoindoles and derivatives |
| Subclass | Isoindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoindoles |
| Alternative Parents | Isoindolines Benzenoids Aryl chlorides Imidazolines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Amines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoindoline - Isoindole - Aryl chloride - Aryl halide - Benzenoid - 2-imidazoline - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Hydrochloride - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. |
| External Descriptors | Not available |
| Solubility | Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 258.140 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 257.049 Da |
| Monoisotopic Mass | 257.049 Da |
| Topological Polar Surface Area | 27.600 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 279.000 |
| 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 |
