| Canonical Smiles | C1CC(NC1)C2=CC=C(C=C2)Cl |
|---|---|
| IUPAC Name | (2S)-2-(4-chlorophenyl)pyrrolidine |
| InChIKey | CIHHGGKKRPPWSU-JTQLQIEISA-N |
| INCHI | 1S/C10H12ClN/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-6,10,12H,1-2,7H2/t10-/m0/s1 |
| Isomeric SMILES | C1C[C@H](NC1)C2=CC=C(C=C2)Cl |
| PubChem CID | 7009380 |
| Molecular Weight | 181.66 |
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 | Pyrrolidines |
| Subclass | Phenylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolidines |
| Alternative Parents | Chlorobenzenes Aralkylamines Aryl chlorides Pyrroles Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-phenylpyrrolidine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrrole - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 181.660 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 181.066 Da |
| Monoisotopic Mass | 181.066 Da |
| Topological Polar Surface Area | 12.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 141.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
